(3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol

C21H30O4 — CID 87752878

IUPAC(3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21CO
InChIInChI=1S/C21H30O4/c1-3-21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)12-22/h1,4,14-18,22-25H,5-12H2,2H3/t14-,15-,16-,17+,18+,19-,20+,21-/m0/s1
InChIKeyAATNTWWVKJUIPT-QAQGGTBJSA-N
MW346.47 g/mol
LogP1.62
Rot. Bonds1

About (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol

(3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol (PubChem CID 87752878) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol.

Molecular Properties

Compound Name(3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol
PubChem CID87752878
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21CO
InChIInChI=1S/C21H30O4/c1-3-21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)12-22/h1,4,14-18,22-25H,5-12H2,2H3/t14-,15-,16-,17+,18+,19-,20+,21-/m0/s1
InChIKeyAATNTWWVKJUIPT-QAQGGTBJSA-N
XLogP1.62
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol with MolForge

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Related Compounds

(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
(17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 145439265
(8S,9S,10R,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710655
(3R,8S,9S,10R,11S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16,17-tetrol
CID 24967252
(3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol
CID 159142317
(3S,8S,9S,10R,13R,14S,16R)-16-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 99566303
(3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol
CID 58595787
(3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 134972189
1-[(3S,8R,9R,10R,13S,14S,15R,17R)-3,15,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 162958369
(8S,9S,10R,11S,13S,14S,17S)-3,11-dihydroxy-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 118602737
(3S,8S,9S,10R,11S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 145439260
(3S,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 145439254

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol?
The IUPAC name of (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol (CID 87752878) is (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol.
What is the SMILES notation for (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol?
The canonical SMILES for (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21CO.
What is the InChIKey of (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol?
The InChIKey is AATNTWWVKJUIPT-QAQGGTBJSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)12-22/h1,4,14-18,22-25H,5-12H2,2H3/t14-,15-,16-,17+,18+,19-,20+,21-/m0/s1.
What are the key properties of (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol?
(3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol has a molecular weight of 346.47 g/mol, XLogP of 1.62, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol is sourced from PubChem (CID 87752878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).