1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone

C22H34O3 — CID 124900387

IUPAC1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
SMILESCC(=O)[C@]12O[C@]1(C)C[C@@H]1[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C22H34O3/c1-13(23)22-20(3)10-8-17-16(18(20)12-21(22,4)25-22)6-5-14-11-15(24)7-9-19(14,17)2/h14-18,24H,5-12H2,1-4H3/t14-,15-,16-,17+,18+,19-,20+,21+,22+/m0/s1
InChIKeyCBOGURZXXNBKGU-XVVFGYJYSA-N
MW346.51 g/mol
LogP4.12
Rot. Bonds1

About 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone

1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone (PubChem CID 124900387) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
PubChem CID124900387
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
SMILESCC(=O)[C@]12O[C@]1(C)C[C@@H]1[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C22H34O3/c1-13(23)22-20(3)10-8-17-16(18(20)12-21(22,4)25-22)6-5-14-11-15(24)7-9-19(14,17)2/h14-18,24H,5-12H2,1-4H3/t14-,15-,16-,17+,18+,19-,20+,21+,22+/m0/s1
InChIKeyCBOGURZXXNBKGU-XVVFGYJYSA-N
XLogP4.12
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone with MolForge

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Related Compounds

1-[(1R,2S,4R,6S,7S,10S,11S,14S,16R)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 99937681
1-[(1R,2S,4S,6R,7S,10S,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 99567320
1-[(1S,2R,4R,6R,7S,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 124746654
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]ethanone
CID 132529529
1-[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99601838
1-[(3R,5S,8R,9S,10S,13S,14S,16S,17R)-16-chloro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11876344
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7002334
1-[(5R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 16757968

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone (CID 124900387) is 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone is CC(=O)[C@]12O[C@]1(C)C[C@@H]1[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone?
The InChIKey is CBOGURZXXNBKGU-XVVFGYJYSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(23)22-20(3)10-8-17-16(18(20)12-21(22,4)25-22)6-5-14-11-15(24)7-9-19(14,17)2/h14-18,24H,5-12H2,1-4H3/t14-,15-,16-,17+,18+,19-,20+,21+,22+/m0/s1.
What are the key properties of 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone?
1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone has a molecular weight of 346.51 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,6R,7R,10R,11S,14S,16S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone is sourced from PubChem (CID 124900387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).