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CAS 1616622-08-2 (+)-Oxanthromicin molecular structure lightbox
CAS RN: 1616622-08-2

(+)-Oxanthromicin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 100μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1616622-08-2
  • Purity/Analytical Methods: >99.0%
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1616622-08-2 / (10R)-10-[(9R)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

Standard CAS: 1616622-08-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1616622-08-2
Multi CAS
No
Molecular Formula
C36H30O12
Molecular Weight
654.600000
Exact Mass
654.173726
SMILES
CC1=C(C2=C(C=C1)[C@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)O)C)C)O
InChI
InChI=1S/C36H30O12/c1-13-7-9-17-27(29(13)39)31(41)23-15(3)25(33(43)44)21(37)11-19(23)35(17,5)47-48-36(6)18-10-8-14(2)30(40)28(18)32(42)24-16(4)26(34(45)46)22(38)12-20(24)36/h7-12,37-40H,1-6H3,(H,43,44)(H,45,46)/t35-,36-/m0/s1
InChIKey
IEVJARSTOGQGJT-ZPGRZCPFSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
24
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
6
Molar refractivity
167.24
TPSA
208.12

LogP / Solubility

WLOGP
5.4
MLOGP
4.81
XLogP3
7.2
Consensus LogP
5.8
Log S (ESOL)
-7.34
Class (ESOL)
Insoluble
Log S (Ali)
-8.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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