1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C23H38O3 — CID 22296221

IUPAC1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC(C)C4(O)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H38O3/c1-13-10-19-17-11-14(2)23(26)12-16(25)6-9-22(23,5)18(17)7-8-21(19,4)20(13)15(3)24/h13-14,16-20,25-26H,6-12H2,1-5H3/t13?,14?,16?,17-,18+,19+,20-,21+,22-,23?/m1/s1
InChIKeyHOHQBYONKVCKOC-RQUIMTEMSA-N
MW362.55 g/mol
LogP4.20
Rot. Bonds1

About 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 22296221) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID22296221
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC(C)C4(O)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H38O3/c1-13-10-19-17-11-14(2)23(26)12-16(25)6-9-22(23,5)18(17)7-8-21(19,4)20(13)15(3)24/h13-14,16-20,25-26H,6-12H2,1-5H3/t13?,14?,16?,17-,18+,19+,20-,21+,22-,23?/m1/s1
InChIKeyHOHQBYONKVCKOC-RQUIMTEMSA-N
XLogP4.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone
CID 99565822
(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
CID 70819814
1-[(3R,5R,8R,9R,10S,13R,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125033566
(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
CID 3338600
(1R,2R,4R,5'S,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 124910140
(1R,2R,4R,5'R,6R,7R,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 124910139
(6R,7S,9S,13R,18S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 163332149
[(3R,5R,6R,8S,9R,10R,13S,14R,16S,17S)-17-acetyl-5,6-dichloro-10,13,16-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124899042
[(3R,5R,6S,8S,9R,10R,13S,14S,16S,17R)-17-acetyl-5,6-dichloro-10,13,16-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51690104
1-[(3R,5R,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166930055
1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67635855
1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124828752

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 22296221) is 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1C(C)C[C@H]2[C@@H]3CC(C)C4(O)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is HOHQBYONKVCKOC-RQUIMTEMSA-N. The full InChI is InChI=1S/C23H38O3/c1-13-10-19-17-11-14(2)23(26)12-16(25)6-9-22(23,5)18(17)7-8-21(19,4)20(13)15(3)24/h13-14,16-20,25-26H,6-12H2,1-5H3/t13?,14?,16?,17-,18+,19+,20-,21+,22-,23?/m1/s1.
What are the key properties of 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 362.55 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 22296221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).