(1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one

C29H46O3 — CID 11123109

IUPAC(1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
SMILESCC[C@@H](C(C)C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O3/c1-7-17(15(2)3)27-26(32-27)16(4)19-8-9-20-18-12-23(30)22-13-24-25(31-24)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22?,24-,25+,26-,27-,28+,29+/m0/s1
InChIKeyPUJXNNZJDLESHX-QQMAECMHSA-N
MW442.68 g/mol
LogP6.29
Rot. Bonds5

About (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one

(1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one (PubChem CID 11123109) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one.

Molecular Properties

Compound Name(1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
PubChem CID11123109
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
SMILESCC[C@@H](C(C)C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O3/c1-7-17(15(2)3)27-26(32-27)16(4)19-8-9-20-18-12-23(30)22-13-24-25(31-24)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22?,24-,25+,26-,27-,28+,29+/m0/s1
InChIKeyPUJXNNZJDLESHX-QQMAECMHSA-N
XLogP6.29
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one with MolForge

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Related Compounds

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(1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
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(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
CID 102373389
(2S,3R,5R,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10005309
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,4S)-4-methylhexan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
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(3R,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-fluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
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(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 90138955
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
The IUPAC name of (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one (CID 11123109) is (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one.
What is the SMILES notation for (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
The canonical SMILES for (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one is CC[C@@H](C(C)C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
The InChIKey is PUJXNNZJDLESHX-QQMAECMHSA-N. The full InChI is InChI=1S/C29H46O3/c1-7-17(15(2)3)27-26(32-27)16(4)19-8-9-20-18-12-23(30)22-13-24-25(31-24)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22?,24-,25+,26-,27-,28+,29+/m0/s1.
What are the key properties of (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
(1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one has a molecular weight of 442.68 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one is sourced from PubChem (CID 11123109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).