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CAS 1207181-63-2 Scutebata G molecular structure lightbox
CAS RN: 1207181-63-2

Scutebata G

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  • Product code: starshine_CAS1207181-63-2
  • Purity/Analytical Methods: >99.0%
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1207181-63-2 / [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-dibenzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate

(3S,4'aR,5'S,6'R,6'aR,10'R,10'aS,10'bR)-5',10'-Bis(benzoyloxy)-1',2',4'a,5',6',6'a,9',10',10'a,10'b-decahydro-4'a,6'a,7',10'b-tetramethyl-5-oxospiro(furan-3(2H),3'-(3H)naphtho(2,1-b)pyran)-6'-yl 3-pyridinecarboxylate | (3S,4'aR,5'S,6'R,6'aR,10'R,10'aS,10'bR)-5',10'-Bis(benzoyloxy)-1',2',4'a,5',6',6'a,9',10',10'a,10'b-decahydro-4'a,6'a,7',10'b-tetramethyl-5-oxospiro[furan-3(2H),3'-[3H]naphtho[2,1-b]pyran]-6'-yl 3-pyridinecarboxylate | RefChem:208328

Standard CAS: 1207181-63-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207181-63-2
Multi CAS
Yes
Molecular Formula
C40H41NO9
Molecular Weight
679.800000
Exact Mass
679.278132
SMILES
CC1=CC[C@H]([C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2(CC[C@]4(O3)CC(=O)OC4)C)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6)C)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C40H41NO9/c1-25-17-18-29(47-34(43)26-12-7-5-8-13-26)31-37(2)19-20-40(22-30(42)46-24-40)50-39(37,4)33(49-35(44)27-14-9-6-10-15-27)32(38(25,31)3)48-36(45)28-16-11-21-41-23-28/h5-17,21,23,29,31-33H,18-20,22,24H2,1-4H3/t29-,31-,32+,33+,37-,38+,39+,40+/m1/s1
InChIKey
GREIZWACRDERNJ-RXCLYVCLSA-N
Synonyms
(3S,4'aR,5'S,6'R,6'aR,10'R,10'aS,10'bR)-5',10'-Bis(benzoyloxy)-1',2',4'a,5',6',6'a,9',10',10'a,10'b-decahydro-4'a,6'a,7',10'b-tetramethyl-5-oxospiro(furan-3(2H),3'-(3H)naphtho(2,1-b)pyran)-6'-yl 3-pyridinecarboxylate (3S,4'aR,5'S,6'R,6'aR,10'R,10'aS,10'bR)-5',10'-Bis(benzoyloxy)-1',2',4'a,5',6',6'a,9',10',10'a,10'b-decahydro-4'a,6'a,7',10'b-tetramethyl-5-oxospiro[furan-3(2H),3'-[3H]naphtho[2,1-b]pyran]-6'-yl 3-pyridinecarboxylate RefChem:208328 Scutebata G [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-dibenzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
18
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
10
Molar refractivity
179.84
TPSA
127.32

LogP / Solubility

WLOGP
6.31
MLOGP
5.61
XLogP3
6.2
Consensus LogP
6.04
Log S (ESOL)
-7.9
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39

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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