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CAS 1007387-95-2 1-O-Deacetylkhayalide E molecular structure lightbox
CAS RN: 1007387-95-2

1-O-Deacetylkhayalide E

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Batchno.20260425 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1007387-95-2
  • Purity/Analytical Methods: >99.0%
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1007387-95-2 / methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate

1-O-Deacetylkhayanolide E | Deacetylkhayanolide E | methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate

Standard CAS: 1007387-95-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1007387-95-2
Multi CAS
Yes
Molecular Formula
C27H32O10
Molecular Weight
516.500000
Exact Mass
516.199547
SMILES
C[C@@]12CC[C@@H]3[C@@]4([C@H]([C@]5(C[C@@]4([C@H]6[C@@]3([C@]1(CC(=O)O[C@H]2C7=COC=C7)O[C@H]6C5=O)O)O)C)[C@@H](C(=O)OC)O)C
InChI
InChI=1S/C27H32O10/c1-22-11-25(32)18-16(19(22)30)37-26-9-14(28)36-20(12-6-8-35-10-12)23(26,2)7-5-13(27(18,26)33)24(25,3)17(22)15(29)21(31)34-4/h6,8,10,13,15-18,20,29,32-33H,5,7,9,11H2,1-4H3/t13-,15+,16-,17+,18+,20+,22-,23+,24-,25+,26-,27+/m1/s1
InChIKey
HOUJKWFMLMSPNW-DUHTYQCCSA-N
Synonyms
1-O-Deacetylkhayanolide E Deacetylkhayanolide E methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate orb1683960 HY-N1641

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
5
Fraction Csp3
0.74
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
3
Molar refractivity
121.33
TPSA
152.73

LogP / Solubility

WLOGP
1.06
MLOGP
0.97
Consensus LogP
0.68
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-5.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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