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CAS 101628-29-9 Diacetylpiptocarphol molecular structure lightbox
CAS RN: 101628-29-9

Diacetylpiptocarphol

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Batchno.20251013 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS101628-29-9
  • Purity/Analytical Methods: >99.0%
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101628-29-9 / [(1R,2E,8S,10R,11S)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate

Diacetylpiptocarphol | [(1R,2E,8S,10R,11S)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate | 7,10-Epoxycyclodeca[b]furan-2(4H)-one,4-(acetyloxy)-3-[(acetyloxy)methyl]-5,6,7,8,9,10-hexahydro-6,7-dihydroxy-6,10-dimethyl-, (4S,6R,7S,10R,11E)-

Standard CAS: 101628-29-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101628-29-9
Multi CAS
Yes
Molecular Formula
C19H24O9
Molecular Weight
396.400000
Exact Mass
396.142032
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
InChI
InChI=1S/C19H24O9/c1-10(20)25-9-12-15-13(27-16(12)22)7-17(3)5-6-19(24,28-17)18(4,23)8-14(15)26-11(2)21/h7,14,23-24H,5-6,8-9H2,1-4H3/b13-7+/t14-,17+,18+,19-/m0/s1
InChIKey
GSADBENAXUTZTK-ICOWNEGPSA-N
Synonyms
Diacetylpiptocarphol [(1R,2E,8S,10R,11S)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate 7,10-Epoxycyclodeca[b]furan-2(4H)-one,4-(acetyloxy)-3-[(acetyloxy)methyl]-5,6,7,8,9,10-hexahydro-6,7-dihydroxy-6,10-dimethyl-, (4S,6R,7S,10R,11E)- orb1684082 HY-N9263

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.63
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
2
Molar refractivity
92.3
TPSA
128.59

LogP / Solubility

WLOGP
0.63
MLOGP
0.58
XLogP3
-0.9
Consensus LogP
0.1
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.69

Drug-likeness / Medicinal Chemistry

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

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