1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone

C21H34O2 — CID 123440965

IUPAC1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC(=O)C1CCC2C1CCC1C3CCC(C)(O)CC3C(C)CC21
InChIInChI=1S/C21H34O2/c1-12-10-19-16-5-4-14(13(2)22)15(16)6-7-17(19)18-8-9-21(3,23)11-20(12)18/h12,14-20,23H,4-11H2,1-3H3
InChIKeySILSPTHTTLTMSW-UHFFFAOYSA-N
MW318.50 g/mol
LogP4.45
Rot. Bonds1

About 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone

1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 123440965) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID123440965
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC(=O)C1CCC2C1CCC1C3CCC(C)(O)CC3C(C)CC21
InChIInChI=1S/C21H34O2/c1-12-10-19-16-5-4-14(13(2)22)15(16)6-7-17(19)18-8-9-21(3,23)11-20(12)18/h12,14-20,23H,4-11H2,1-3H3
InChIKeySILSPTHTTLTMSW-UHFFFAOYSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Related Compounds

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554285
1-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 175056813
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554458
(1R,2S,7S,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-N-phenyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carboxamide
CID 175056880
4-hydroxy-2,4-dimethylcyclohexane-1-carboxamide
CID 144739612
(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
CID 10587072
1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123195003
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 163825803
(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
CID 155396202
2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide
CID 155385205

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 123440965) is 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone is CC(=O)C1CCC2C1CCC1C3CCC(C)(O)CC3C(C)CC21.
What is the InChIKey of 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is SILSPTHTTLTMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-12-10-19-16-5-4-14(13(2)22)15(16)6-7-17(19)18-8-9-21(3,23)11-20(12)18/h12,14-20,23H,4-11H2,1-3H3.
What are the key properties of 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 318.50 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3,6-dimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 123440965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).