(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol

C22H36O2 — CID 155385164

IUPAC(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol
SMILESCC(O)C1CC[C@H]2[C@@H]3CC[C@]45C[C@](C)(O)CC[C@]4(C5)[C@H]3CC[C@]12C
InChIInChI=1S/C22H36O2/c1-14(23)16-4-5-17-15-6-9-21-12-19(2,24)10-11-22(21,13-21)18(15)7-8-20(16,17)3/h14-18,23-24H,4-13H2,1-3H3/t14?,15-,16?,17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyMTIRWRLJHRDFLZ-IPULMAOJSA-N
MW332.53 g/mol
LogP4.53
Rot. Bonds1

About (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol

(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol (PubChem CID 155385164) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol.

Molecular Properties

Compound Name(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol
PubChem CID155385164
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol
SMILESCC(O)C1CC[C@H]2[C@@H]3CC[C@]45C[C@](C)(O)CC[C@]4(C5)[C@H]3CC[C@]12C
InChIInChI=1S/C22H36O2/c1-14(23)16-4-5-17-15-6-9-21-12-19(2,24)10-11-22(21,13-21)18(15)7-8-20(16,17)3/h14-18,23-24H,4-13H2,1-3H3/t14?,15-,16?,17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyMTIRWRLJHRDFLZ-IPULMAOJSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol with MolForge

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Related Compounds

dimethylphosphane;1-[(1S,2S,5S,6S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]ethanone;(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol
CID 163764490
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
(1R)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 166517186
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6452480
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57287852
(5R,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68570485
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11887014
2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide
CID 155385209
(1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane
CID 158276027
(10R)-17-(1-hydroxyethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-ol
CID 145142660
(8R,9S,10S,13S,14S,17S)-3-ethynyl-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 87481953

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol?
The IUPAC name of (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol (CID 155385164) is (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol.
What is the SMILES notation for (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol?
The canonical SMILES for (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol is CC(O)C1CC[C@H]2[C@@H]3CC[C@]45C[C@](C)(O)CC[C@]4(C5)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol?
The InChIKey is MTIRWRLJHRDFLZ-IPULMAOJSA-N. The full InChI is InChI=1S/C22H36O2/c1-14(23)16-4-5-17-15-6-9-21-12-19(2,24)10-11-22(21,13-21)18(15)7-8-20(16,17)3/h14-18,23-24H,4-13H2,1-3H3/t14?,15-,16?,17-,18-,19+,20+,21+,22-/m0/s1.
What are the key properties of (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol?
(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol has a molecular weight of 332.53 g/mol, XLogP of 4.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol is sourced from PubChem (CID 155385164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).