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CAS 103994-39-4 4′-Hydroxypiptocarphin A molecular structure lightbox
CAS RN: 103994-39-4

4′-Hydroxypiptocarphin A

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Batchno.20250721 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS103994-39-4
  • Purity/Analytical Methods: >99.0%
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103994-39-4 / [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate

4'-Hydroxypiptocarphin A | [(1R,2E,8S,10R,11S)-6-(Acetyloxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate | orb1683505

Standard CAS: 103994-39-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103994-39-4
Multi CAS
Yes
Molecular Formula
C21H26O10
Molecular Weight
438.400000
Exact Mass
438.152597
SMILES
CC(=O)OCC1=C/2[C@H](C[C@@]([C@@]3(CC[C@@](O3)(/C=C2/OC1=O)C)O)(C)O)OC(=O)C(=C)CO
InChI
InChI=1S/C21H26O10/c1-11(9-22)17(24)29-15-8-20(4,26)21(27)6-5-19(3,31-21)7-14-16(15)13(18(25)30-14)10-28-12(2)23/h7,15,22,26-27H,1,5-6,8-10H2,2-4H3/b14-7+/t15-,19+,20+,21-/m0/s1
InChIKey
KSDTVMYGKXHKCB-YWZRXWCYSA-N
Synonyms
4'-Hydroxypiptocarphin A [(1R,2E,8S,10R,11S)-6-(Acetyloxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate orb1683505 AKOS040761145 CS-0158791

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
3
Molar refractivity
102.85
TPSA
148.82

LogP / Solubility

WLOGP
0.16
MLOGP
0.17
XLogP3
-1.2
Consensus LogP
-0.29
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

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
No
Log Kp (skin permeation)
-5.28

Drug-likeness / Medicinal Chemistry

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

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