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CAS 1189801-51-1 1-O-Deacetyl-2alpha-hydroxykhayalide E molecular structure lightbox
CAS RN: 1189801-51-1

1-O-Deacetyl-2alpha-hydroxykhayalide E

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Batchno.20250720 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1189801-51-1
  • Purity/Analytical Methods: >99.0%
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1189801-51-1 / methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-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-Deacetyl-2alpha-hydroxykhayanolide E | 1-O-Deacetyl-2alpha-hydroxykhayalide E | methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-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: 1189801-51-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1189801-51-1
Multi CAS
Yes
Molecular Formula
C27H32O11
Molecular Weight
532.500000
Exact Mass
532.194462
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@]6(C5=O)O)O)O)C)[C@@H](C(=O)OC)O)C
InChI
InChI=1S/C27H32O11/c1-21-11-24(32)19-26(33)13(23(24,3)16(21)15(29)18(30)35-4)5-7-22(2)17(12-6-8-36-10-12)37-14(28)9-25(22,26)38-27(19,34)20(21)31/h6,8,10,13,15-17,19,29,32-34H,5,7,9,11H2,1-4H3/t13-,15+,16+,17+,19+,21-,22+,23-,24+,25-,26+,27-/m1/s1
InChIKey
ZDUBHZUNBSRUQC-UVQHVSCZSA-N
Synonyms
1-O-Deacetyl-2alpha-hydroxykhayanolide E 1-O-Deacetyl-2alpha-hydroxykhayalide E methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-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 orb1683961 HY-N1640

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
5
Fraction Csp3
0.74
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
4
Molar refractivity
122.5
TPSA
172.96

LogP / Solubility

WLOGP
0.38
MLOGP
0.38
XLogP3
-0.7
Consensus LogP
0.02
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.8
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)
-5.7

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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