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CAS 359630-36-7 Triptotin F molecular structure lightbox
CAS RN: 359630-36-7

Triptotin F

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251129 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS359630-36-7
  • Purity/Analytical Methods: >99.0%
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359630-36-7 / (2R,4aS,6aR,6aS,8S,14aS,14bR)-10,11-dihydroxy-8-(1-hydroxyethyl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid

Standard CAS: 359630-36-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
359630-36-7
Multi CAS
Yes
Molecular Formula
C31H44O5
Molecular Weight
496.700000
Exact Mass
496.318875
InChI
InChI=1S/C31H44O5/c1-17-24-19(18(2)32)14-22-29(5,20(24)15-21(33)25(17)34)11-13-31(7)23-16-28(4,26(35)36)9-8-27(23,3)10-12-30(22,31)6/h14-15,18-19,23,32-34H,8-13,16H2,1-7H3,(H,35,36)/t18?,19-,23-,27-,28-,29+,30-,31+/m1/s1
InChIKey
UZTWKCSXTUDYPH-POEAZOMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
140.24
TPSA
97.99

LogP / Solubility

WLOGP
6.57
MLOGP
5.81
XLogP3
6.9
Consensus LogP
6.43
Log S (ESOL)
-7.05
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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