[(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate

C23H32O4 — CID 87751489

IUPAC[(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESC#C[C@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O4/c1-5-23(26)20(27-14(2)24)13-19-17-7-6-15-12-16(25)8-10-21(15,3)18(17)9-11-22(19,23)4/h1,12,16-20,25-26H,6-11,13H2,2-4H3/t16-,17+,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyFDNFACXUVVKKCO-LXGBQXIBSA-N
MW372.51 g/mol
LogP3.22
Rot. Bonds1

About [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate

[(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 87751489) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID87751489
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESC#C[C@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O4/c1-5-23(26)20(27-14(2)24)13-19-17-7-6-15-12-16(25)8-10-21(15,3)18(17)9-11-22(19,23)4/h1,12,16-20,25-26H,6-11,13H2,2-4H3/t16-,17+,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyFDNFACXUVVKKCO-LXGBQXIBSA-N
XLogP3.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
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,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
[(3S,4R,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,4,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 87752307
(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54354206
1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90774811
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(3S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 169440381
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11405332
(3R,10R,13S)-10,13-dimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59916980
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] phenyl carbonate
CID 11373238
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
(17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 70880847

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 87751489) is [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate is C#C[C@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is FDNFACXUVVKKCO-LXGBQXIBSA-N. The full InChI is InChI=1S/C23H32O4/c1-5-23(26)20(27-14(2)24)13-19-17-7-6-15-12-16(25)8-10-21(15,3)18(17)9-11-22(19,23)4/h1,12,16-20,25-26H,6-11,13H2,2-4H3/t16-,17+,18-,19-,20+,21-,22-,23-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 372.51 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 87751489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).