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CAS 1207181-59-6 Scutebata C molecular structure lightbox
CAS RN: 1207181-59-6

Scutebata C

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  • Product code: starshine_CAS1207181-59-6
  • Purity/Analytical Methods: >99.0%
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1207181-59-6 / [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

Scutebata C | RefChem:182020 | [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

Standard CAS: 1207181-59-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207181-59-6
Multi CAS
Yes
Molecular Formula
C28H35NO9
Molecular Weight
529.600000
Exact Mass
529.231182
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)O)OC(=O)C4=CN=CC=C4)C
InChI
InChI=1S/C28H35NO9/c1-15-8-6-10-19-26(15,3)23(38-24(33)17-9-7-11-29-13-17)22(32)28(5,35)27(19,4)20(37-16(2)30)12-18-14-36-25(34)21(18)31/h7-9,11,13,19-20,22-23,31-32,35H,6,10,12,14H2,1-5H3/t19-,20-,22-,23-,26-,27-,28-/m0/s1
InChIKey
ZZDJHMJHKZYAFI-MDLIPRPFSA-N
Synonyms
Scutebata C RefChem:182020 [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate (1R,2S,3R,4S,4AS,8aR)-4-((S)-1-acetoxy-2-(4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl)-2,3-dihydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl nicotinate orb1681727

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
3
Molar refractivity
133.55
TPSA
152.48

LogP / Solubility

WLOGP
2.79
MLOGP
2.5
XLogP3
2
Consensus LogP
2.43
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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