(1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C32H46O5 — CID 73291711

IUPAC(1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(C)OCC(=O)[C@@]12OC(C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(C)C[C@@]12C
InChIInChI=1S/C32H46O5/c1-19(2)35-18-26(34)32-27(36-29(37-32)21-9-7-6-8-10-21)16-25-24-12-11-22-15-23(33)13-14-30(22,4)28(24)20(3)17-31(25,32)5/h13-15,19-21,24-25,27-29H,6-12,16-18H2,1-5H3/t20?,24-,25-,27+,28?,29?,30-,31-,32+/m0/s1
InChIKeyLIOBFLYRPGJOAI-DFKGWSHMSA-N
MW510.72 g/mol
LogP6.20
Rot. Bonds5

About (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 73291711) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID73291711
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Name(1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC(C)OCC(=O)[C@@]12OC(C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(C)C[C@@]12C
InChIInChI=1S/C32H46O5/c1-19(2)35-18-26(34)32-27(36-29(37-32)21-9-7-6-8-10-21)16-25-24-12-11-22-15-23(33)13-14-30(22,4)28(24)20(3)17-31(25,32)5/h13-15,19-21,24-25,27-29H,6-12,16-18H2,1-5H3/t20?,24-,25-,27+,28?,29?,30-,31-,32+/m0/s1
InChIKeyLIOBFLYRPGJOAI-DFKGWSHMSA-N
XLogP6.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1S,2R,4R,6S,8R,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 139595980
[2-[(1S,2S,4R,6S,8R,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 99567576
[2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate
CID 91432169
(4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59856261
(1S,2R,4R,6S,8S,9S,11S,12R,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 124519407
4-[(1S,2S,4S,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-4-oxobutanoic acid
CID 91346797
[2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate
CID 70942723
[(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate
CID 25015191
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-8-(2-pyridin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59445543
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-piperidin-4-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575413
[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 71314861
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]oxan-2-yl]methyl acetate
CID 46917120

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 73291711) is (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC(C)OCC(=O)[C@@]12OC(C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(C)C[C@@]12C.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is LIOBFLYRPGJOAI-DFKGWSHMSA-N. The full InChI is InChI=1S/C32H46O5/c1-19(2)35-18-26(34)32-27(36-29(37-32)21-9-7-6-8-10-21)16-25-24-12-11-22-15-23(33)13-14-30(22,4)28(24)20(3)17-31(25,32)5/h13-15,19-21,24-25,27-29H,6-12,16-18H2,1-5H3/t20?,24-,25-,27+,28?,29?,30-,31-,32+/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 510.72 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,13R)-6-cyclohexyl-9,11,13-trimethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 73291711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).