(1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one

C21H32O3 — CID 139407880

IUPAC(1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one
SMILESC[C@H]1O[C@@H]2C[C@@H]3C(CC[C@]4(C)C(=O)CC[C@@H]34)[C@]13CC[C@@](C)(O)CC23
InChIInChI=1S/C21H32O3/c1-12-21-9-8-19(2,23)11-16(21)17(24-12)10-13-14-4-5-18(22)20(14,3)7-6-15(13)21/h12-17,23H,4-11H2,1-3H3/t12-,13+,14+,15?,16?,17-,19-,20+,21+/m1/s1
InChIKeyNVRQMADEOAYWQH-CLFYXYATSA-N
MW332.48 g/mol
LogP3.73
Rot. Bonds

About (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one

(1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one (PubChem CID 139407880) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one.

Molecular Properties

Compound Name(1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one
PubChem CID139407880
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one
SMILESC[C@H]1O[C@@H]2C[C@@H]3C(CC[C@]4(C)C(=O)CC[C@@H]34)[C@]13CC[C@@](C)(O)CC23
InChIInChI=1S/C21H32O3/c1-12-21-9-8-19(2,23)11-16(21)17(24-12)10-13-14-4-5-18(22)20(14,3)7-6-15(13)21/h12-17,23H,4-11H2,1-3H3/t12-,13+,14+,15?,16?,17-,19-,20+,21+/m1/s1
InChIKeyNVRQMADEOAYWQH-CLFYXYATSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
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

Analyze (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one
CID 10998665
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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(12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one
CID 163639825
(5R)-1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 23426677
(1S,5S)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
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(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101488154
(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 122485179
(5R,6R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-6,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098

Frequently Asked Questions

What is the IUPAC name of (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one?
The IUPAC name of (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one (CID 139407880) is (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one.
What is the SMILES notation for (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one?
The canonical SMILES for (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one is C[C@H]1O[C@@H]2C[C@@H]3C(CC[C@]4(C)C(=O)CC[C@@H]34)[C@]13CC[C@@](C)(O)CC23.
What is the InChIKey of (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one?
The InChIKey is NVRQMADEOAYWQH-CLFYXYATSA-N. The full InChI is InChI=1S/C21H32O3/c1-12-21-9-8-19(2,23)11-16(21)17(24-12)10-13-14-4-5-18(22)20(14,3)7-6-15(13)21/h12-17,23H,4-11H2,1-3H3/t12-,13+,14+,15?,16?,17-,19-,20+,21+/m1/s1.
What are the key properties of (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one?
(1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one has a molecular weight of 332.48 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one is sourced from PubChem (CID 139407880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).