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CAS 1087345-30-9 (11bS)- 2,6-bis[2,6-bis(1-methylethyl)-4-tricyclo[3.3.1.13,7]dec-1-ylphenyl]-4-hydroxy-4-oxide-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure lightbox
CAS RN: 1087345-30-9

(11bS)- 2,6-bis[2,6-bis(1-methylethyl)-4-tricyclo[3.3.1.13,7]dec-1-ylphenyl]-4-hydroxy-4-oxide-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260129 100mg Out of stock Inquiry
Batchno.20250124 1g In stock Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260310 250mg In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250303 5g Out of stock Inquiry
  • Product code: starshine_CAS1087345-30-9
  • Purity/Analytical Methods: >99.0%
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1087345-30-9 / 10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-hydroxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

(11bS)- 2,6-bis[2,6-bis(1-methylethyl)-4-tricyclo[3.3.1.13,7]dec-1-ylphenyl]-4-hydroxy-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin | (11bR)-2,6-Bis(4-(adamantan-1-yl)-2,6-diisopropylphenyl)-4-hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide | (11bS)-2,6-Bis(4-(adamantan-1-yl)-2,6-diisopropylphenyl)-4-hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide

Standard CAS: 1087345-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1087345-30-9
Multi CAS
No
Molecular Formula
C64H73O4P
Molecular Weight
937.200000
Exact Mass
936.524648
SMILES
CC(C)C1=CC(=CC(=C1C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=C(C=C(C=C7C(C)C)C89CC1CC(C8)CC(C1)C9)C(C)C)O)C(C)C)C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C64H73O4P/c1-35(2)51-25-47(63-29-39-17-40(30-63)19-41(18-39)31-63)26-52(36(3)4)57(51)55-23-45-13-9-11-15-49(45)59-60-50-16-12-10-14-46(50)24-56(62(60)68-69(65,66)67-61(55)59)58-53(37(5)6)27-48(28-54(58)38(7)8)64-32-42-20-43(33-64)22-44(21-42)34-64/h9-16,23-28,35-44H,17-22,29-34H2,1-8H3,(H,65,66)
InChIKey
ZNBWOBFEUDKUAK-UHFFFAOYSA-N
Synonyms
(11bS)- 2,6-bis[2,6-bis(1-methylethyl)-4-tricyclo[3.3.1.13,7]dec-1-ylphenyl]-4-hydroxy-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin (11bR)-2,6-Bis(4-(adamantan-1-yl)-2,6-diisopropylphenyl)-4-hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide (11bS)-2,6-Bis(4-(adamantan-1-yl)-2,6-diisopropylphenyl)-4-hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide (11bR)-2,6-bis[2,6-bis(1-methylethyl)-4-tricyclo[3.3.1.13,7]dec-1-ylphenyl]-4-hydroxy-4-oxide-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin C64H73O4P

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
32
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
284.9
TPSA
55.76

LogP / Solubility

WLOGP
18.29
MLOGP
16.19
XLogP3
19.4
Consensus LogP
17.96
Log S (ESOL)
-16.99
Class (ESOL)
Insoluble
Log S (Ali)
-20.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.55

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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