(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one

C23H32O4 — CID 69351296

IUPAC(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
SMILESC[C@]12CCC(=O)C=C1C=C[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@](O)(CCC(O)O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H32O4/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)20(15)16-12-18(16)23(22,27)10-7-19(25)26/h3-4,11,15-20,25-27H,5-10,12H2,1-2H3/t15-,16-,17+,18+,20-,21+,22+,23+/m1/s1
InChIKeyAIRMUDUGMZGGOL-PJPXKQQPSA-N
MW372.51 g/mol
LogP2.97
Rot. Bonds3

About (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one

(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one (PubChem CID 69351296) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one.

Molecular Properties

Compound Name(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
PubChem CID69351296
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
SMILESC[C@]12CCC(=O)C=C1C=C[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@](O)(CCC(O)O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H32O4/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)20(15)16-12-18(16)23(22,27)10-7-19(25)26/h3-4,11,15-20,25-27H,5-10,12H2,1-2H3/t15-,16-,17+,18+,20-,21+,22+,23+/m1/s1
InChIKeyAIRMUDUGMZGGOL-PJPXKQQPSA-N
XLogP2.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one with MolForge

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Related Compounds

(5S,7'S)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 71120020
(1'R,5S,7'S,11'R)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 51012228
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 162018564
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
(1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
CID 46234122
(5S,6S,7S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
CID 25126931
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91275817
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 70466778
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154186995

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one?
The IUPAC name of (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one (CID 69351296) is (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one.
What is the SMILES notation for (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one?
The canonical SMILES for (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one is C[C@]12CCC(=O)C=C1C=C[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@](O)(CCC(O)O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one?
The InChIKey is AIRMUDUGMZGGOL-PJPXKQQPSA-N. The full InChI is InChI=1S/C23H32O4/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)20(15)16-12-18(16)23(22,27)10-7-19(25)26/h3-4,11,15-20,25-27H,5-10,12H2,1-2H3/t15-,16-,17+,18+,20-,21+,22+,23+/m1/s1.
What are the key properties of (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one?
(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one has a molecular weight of 372.51 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one is sourced from PubChem (CID 69351296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).