[2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate

C32H44O7 — CID 71811586

IUPAC[2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC45C=CC(=O)C4[C@]5(C)C3C(O)C[C@@]12C
InChIInChI=1S/C32H44O7/c1-17(2)27(36)37-16-23(35)32-24(38-28(39-32)18-8-6-5-7-9-18)14-20-19-10-12-31-13-11-21(33)26(31)30(31,4)25(19)22(34)15-29(20,32)3/h11,13,17-20,22,24-26,28,34H,5-10,12,14-16H2,1-4H3/t19-,20-,22?,24+,25?,26?,28+,29-,30-,31?,32+/m0/s1
InChIKeyVJFGQLZJNLVYDR-LJIWWLSVSA-N
MW540.70 g/mol
LogP4.39
Rot. Bonds5

About [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate

[2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate (PubChem CID 71811586) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate
PubChem CID71811586
Molecular FormulaC32H44O7
Molecular Weight540.70 g/mol
Exact Mass540.31
IUPAC Name[2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC45C=CC(=O)C4[C@]5(C)C3C(O)C[C@@]12C
InChIInChI=1S/C32H44O7/c1-17(2)27(36)37-16-23(35)32-24(38-28(39-32)18-8-6-5-7-9-18)14-20-19-10-12-31-13-11-21(33)26(31)30(31,4)25(19)22(34)15-29(20,32)3/h11,13,17-20,22,24-26,28,34H,5-10,12,14-16H2,1-4H3/t19-,20-,22?,24+,25?,26?,28+,29-,30-,31?,32+/m0/s1
InChIKeyVJFGQLZJNLVYDR-LJIWWLSVSA-N
XLogP4.39
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate with MolForge

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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
(1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one
CID 169443042
[2-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-cyclohexyl-6-deuterio-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 91371683
[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
(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
(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
(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
[(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
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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate (CID 71811586) is [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC45C=CC(=O)C4[C@]5(C)C3C(O)C[C@@]12C.
What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate?
The InChIKey is VJFGQLZJNLVYDR-LJIWWLSVSA-N. The full InChI is InChI=1S/C32H44O7/c1-17(2)27(36)37-16-23(35)32-24(38-28(39-32)18-8-6-5-7-9-18)14-20-19-10-12-31-13-11-21(33)26(31)30(31,4)25(19)22(34)15-29(20,32)3/h11,13,17-20,22,24-26,28,34H,5-10,12,14-16H2,1-4H3/t19-,20-,22?,24+,25?,26?,28+,29-,30-,31?,32+/m0/s1.
What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate?
[2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate has a molecular weight of 540.70 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,6R,8S,9S,11S,13S)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-15-oxo-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-8-yl]-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 71811586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).