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CAS 1207181-58-5 Scutebata B molecular structure lightbox
CAS RN: 1207181-58-5

Scutebata B

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Batchno.20250319 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1207181-58-5
  • Purity/Analytical Methods: >99.0%
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1207181-58-5 / [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

Scutebata B | [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate | orb1681728

Standard CAS: 1207181-58-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207181-58-5
Multi CAS
Yes
Molecular Formula
C35H39NO10
Molecular Weight
633.700000
Exact Mass
633.257396
SMILES
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C
InChI
InChI=1S/C35H39NO10/c1-20-11-9-15-25-33(20,3)28(45-31(40)23-14-10-16-36-18-23)29(46-30(39)22-12-7-6-8-13-22)35(5,42)34(25,4)26(44-21(2)37)17-24-19-43-32(41)27(24)38/h6-8,10-14,16,18,25-26,28-29,38,42H,9,15,17,19H2,1-5H3/t25-,26-,28-,29-,33-,34-,35-/m0/s1
InChIKey
PMRCLNAMSQXGTL-MJSWBYPNSA-N
Synonyms
Scutebata B [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate orb1681728 CHEMBL3964728 HY-N1266

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
2
Molar refractivity
163.19
TPSA
158.55

LogP / Solubility

WLOGP
4.66
MLOGP
4.15
XLogP3
4.2
Consensus LogP
4.34
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-8.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.6
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)
-3.28

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
8.5

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