(3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol

C23H36O3 — CID 54228090

IUPAC(3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILESC#CC[C@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@@H]3CC[C@H]([C@H](C)O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H36O3/c1-4-10-22-12-7-16(25)14-23(22,26)13-8-17-19-6-5-18(15(2)24)21(19,3)11-9-20(17)22/h1,15-20,24-26H,5-14H2,2-3H3/t15-,16-,17-,18+,19-,20-,21+,22+,23+/m0/s1
InChIKeyQHHHGQLRVLOIPA-SQMMZZNVSA-N
MW360.54 g/mol
LogP3.51
Rot. Bonds2

About (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol

(3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol (PubChem CID 54228090) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol.

Molecular Properties

Compound Name(3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
PubChem CID54228090
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILESC#CC[C@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@@H]3CC[C@H]([C@H](C)O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H36O3/c1-4-10-22-12-7-16(25)14-23(22,26)13-8-17-19-6-5-18(15(2)24)21(19,3)11-9-20(17)22/h1,15-20,24-26H,5-14H2,2-3H3/t15-,16-,17-,18+,19-,20-,21+,22+,23+/m0/s1
InChIKeyQHHHGQLRVLOIPA-SQMMZZNVSA-N
XLogP3.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol with MolForge

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Related Compounds

(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,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
(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
(3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 125031561
(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
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(2S,5R,6S,8S,9S,10R,13S,14S,17S)-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]phenanthrene-2,6-diol
CID 162968129
(3R,5R,8R,9S,10S,13S,14S,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;sulfuric acid
CID 146442694
(5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyprop-2-ynyl)-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 87903178
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
The IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol (CID 54228090) is (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol.
What is the SMILES notation for (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
The canonical SMILES for (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol is C#CC[C@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@@H]3CC[C@H]([C@H](C)O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
The InChIKey is QHHHGQLRVLOIPA-SQMMZZNVSA-N. The full InChI is InChI=1S/C23H36O3/c1-4-10-22-12-7-16(25)14-23(22,26)13-8-17-19-6-5-18(15(2)24)21(19,3)11-9-20(17)22/h1,15-20,24-26H,5-14H2,2-3H3/t15-,16-,17-,18+,19-,20-,21+,22+,23+/m0/s1.
What are the key properties of (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
(3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol has a molecular weight of 360.54 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol is sourced from PubChem (CID 54228090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).