(1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one

C21H30O6 — CID 11646557

IUPAC(1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one
SMILESCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC(=O)[C@@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C21H30O6/c1-10(22)21-17(27-21)7-13-11-6-16(25)20(26)9-15(24)14(23)8-19(20,3)12(11)4-5-18(13,21)2/h11-15,17,23-24,26H,4-9H2,1-3H3/t11-,12+,13+,14-,15+,17-,18+,19-,20+,21-/m1/s1
InChIKeyHTGAEPGKDZOAFM-NZZXLGMLSA-N
MW378.47 g/mol
LogP0.99
Rot. Bonds1

About (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one

(1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one (PubChem CID 11646557) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one.

Molecular Properties

Compound Name(1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one
PubChem CID11646557
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one
SMILESCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC(=O)[C@@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C21H30O6/c1-10(22)21-17(27-21)7-13-11-6-16(25)20(26)9-15(24)14(23)8-19(20,3)12(11)4-5-18(13,21)2/h11-15,17,23-24,26H,4-9H2,1-3H3/t11-,12+,13+,14-,15+,17-,18+,19-,20+,21-/m1/s1
InChIKeyHTGAEPGKDZOAFM-NZZXLGMLSA-N
XLogP0.99
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one 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-[(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
(3S,5R,8S,9R,10R,13S,14S)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11877540
(2S,3S,5R,10R,13S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 5272669
(2S,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10696547
(1S,2S,3S,5R,11R,12S,14R,16S,17S)-16-acetyl-9-chloro-2,17-dimethyl-15-oxahexacyclo[9.8.0.02,8.03,5.012,17.014,16]nonadeca-7,9-dien-6-one
CID 11090053
1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone
CID 11887360
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S,16R,18S)-16-amino-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 11641201

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one?
The IUPAC name of (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one (CID 11646557) is (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one.
What is the SMILES notation for (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one?
The canonical SMILES for (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one is CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC(=O)[C@@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one?
The InChIKey is HTGAEPGKDZOAFM-NZZXLGMLSA-N. The full InChI is InChI=1S/C21H30O6/c1-10(22)21-17(27-21)7-13-11-6-16(25)20(26)9-15(24)14(23)8-19(20,3)12(11)4-5-18(13,21)2/h11-15,17,23-24,26H,4-9H2,1-3H3/t11-,12+,13+,14-,15+,17-,18+,19-,20+,21-/m1/s1.
What are the key properties of (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one?
(1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one has a molecular weight of 378.47 g/mol, XLogP of 0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S,7S,10S,11R,13R,14S,16R)-6-acetyl-13,14,16-trihydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-17-one is sourced from PubChem (CID 11646557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).