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

C22H32O3 — CID 11872451

IUPAC1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
SMILESCC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C22H32O3/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/h5,15-18,24H,6-12H2,1-4H3/t15-,16-,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyLMVLICSGVDWDSM-ZFBPGJDDSA-N
MW344.50 g/mol
LogP4.04
Rot. Bonds1

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

1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone (PubChem CID 11872451) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
PubChem CID11872451
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
SMILESCC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C22H32O3/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/h5,15-18,24H,6-12H2,1-4H3/t15-,16-,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyLMVLICSGVDWDSM-ZFBPGJDDSA-N
XLogP4.04
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(1R,2R,4R,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7232598
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7002444
1-[(1R,2S,4S,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 99564799
1-[(1R,2S,4S,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 126969267
1-[(3S,8R,9S,10R,13S,14S,17R)-17-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71456230
[(3R,8R,9R,10R,13R,14R,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034636
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
1-[(3S,8R,9R,10R,13S,14S,15R,17R)-3,15,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 162958369

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone (CID 11872451) is 1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone is CC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of 1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone?
The InChIKey is LMVLICSGVDWDSM-ZFBPGJDDSA-N. The full InChI is InChI=1S/C22H32O3/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/h5,15-18,24H,6-12H2,1-4H3/t15-,16-,17-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of 1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone?
1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone has a molecular weight of 344.50 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone is sourced from PubChem (CID 11872451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).