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CAS 1207181-62-1 Scutebata F molecular structure lightbox
CAS RN: 1207181-62-1

Scutebata F

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  • Product code: starshine_CAS1207181-62-1
  • Purity/Analytical Methods: >99.0%
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1207181-62-1 / [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate

Scutebata F | [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate | ((3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro(2,5,6,9,10,10a-hexahydro-1H-benzo(f)chromene-3,4'-oxolane)-10-yl) pyridine-3-carboxylate

Standard CAS: 1207181-62-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207181-62-1
Multi CAS
Yes
Molecular Formula
C30H37NO9
Molecular Weight
555.600000
Exact Mass
555.246832
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)C)OC(=O)C)C)OC(=O)C5=CN=CC=C5
InChI
InChI=1S/C30H37NO9/c1-17-9-10-21(39-26(35)20-8-7-13-31-15-20)23-27(4)11-12-30(14-22(34)36-16-30)40-29(27,6)25(38-19(3)33)24(28(17,23)5)37-18(2)32/h7-9,13,15,21,23-25H,10-12,14,16H2,1-6H3/t21-,23-,24+,25+,27-,28+,29+,30+/m1/s1
InChIKey
NVJGRPGPCIYGRC-LZUUMNQWSA-N
Synonyms
Scutebata F [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate ((3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro(2,5,6,9,10,10a-hexahydro-1H-benzo(f)chromene-3,4'-oxolane)-10-yl) pyridine-3-carboxylate RefChem:182021 Barbatine C

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
10
Molar refractivity
139.66
TPSA
127.32

LogP / Solubility

WLOGP
3.72
MLOGP
3.31
XLogP3
2.8
Consensus LogP
3.28
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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