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

C21H32O3 — CID 99567320

IUPAC1-[(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
SMILESCC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C21H32O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyMSGQPOBWYUXEOQ-AFYPPJMBSA-N
MW332.48 g/mol
LogP3.73
Rot. Bonds1

About 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

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 (PubChem CID 99567320) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID99567320
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name1-[(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
SMILESCC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C21H32O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyMSGQPOBWYUXEOQ-AFYPPJMBSA-N
XLogP3.73
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[(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
[(1S,2R,4S,8R,9R,12R,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 124900105
[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99568135
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-[(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
(3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-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 118580428
(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
(3S,5R,8R,9R,10S,13S,14R,16S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 131700655

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@]12O[C@H]1C[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-[(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?
The InChIKey is MSGQPOBWYUXEOQ-AFYPPJMBSA-N. The full InChI is InChI=1S/C21H32O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 332.48 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99567320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).