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CAS 1978388-56-5 Stachartin C molecular structure lightbox
CAS RN: 1978388-56-5

Stachartin C

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Batchno.20260310 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1978388-56-5
  • Purity/Analytical Methods: >99.0%
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1978388-56-5 / methyl 2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-3-methylbutanoate

Standard CAS: 1978388-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1978388-56-5
Multi CAS
No
Molecular Formula
C29H41NO6
Molecular Weight
499.600000
Exact Mass
499.293388
SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C(C(C)C)C(=O)OC)O)C)O)(C)C
InChI
InChI=1S/C29H41NO6/c1-15(2)23(26(34)35-7)30-14-19-17(25(30)33)12-20(31)18-13-29(36-24(18)19)16(3)8-9-21-27(4,5)22(32)10-11-28(21,29)6/h12,15-16,21-23,31-32H,8-11,13-14H2,1-7H3/t16-,21+,22-,23?,28+,29-/m1/s1
InChIKey
JKWMAZXFGSTHBM-NDVPSALTSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
134.7
TPSA
96.3

LogP / Solubility

WLOGP
4.45
MLOGP
3.95
XLogP3
5.2
Consensus LogP
4.53
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9

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