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

C21H28O3 — CID 42613217

IUPAC(6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)[C@@H](O)C4=CC(=O)CCC4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H28O3/c1-4-21(24)10-8-17-18-12(2)19(23)16-11-13(22)5-6-14(16)15(18)7-9-20(17,21)3/h1,11-12,14-15,17-19,23-24H,5-10H2,2-3H3/t12-,14?,15+,17-,18+,19+,20-,21-/m0/s1
InChIKeyVLOUKESYMHVILT-JSAFAUHWSA-N
MW328.45 g/mol
LogP2.71
Rot. Bonds

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

(6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 42613217) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID42613217
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)[C@@H](O)C4=CC(=O)CCC4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H28O3/c1-4-21(24)10-8-17-18-12(2)19(23)16-11-13(22)5-6-14(16)15(18)7-9-20(17,21)3/h1,11-12,14-15,17-19,23-24H,5-10H2,2-3H3/t12-,14?,15+,17-,18+,19+,20-,21-/m0/s1
InChIKeyVLOUKESYMHVILT-JSAFAUHWSA-N
XLogP2.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696
(8R,9S,10R,11S,13S,14S,17R)-17-ethynyl-17-hydroxy-11,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22803981
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;heptanoic acid
CID 87098452
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 118796854
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(2-iodoethynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70475653
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 169441516

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 42613217) is (6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)[C@@H](O)C4=CC(=O)CCC4[C@H]3CC[C@@]21C.
What is the InChIKey of (6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VLOUKESYMHVILT-JSAFAUHWSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-21(24)10-8-17-18-12(2)19(23)16-11-13(22)5-6-14(16)15(18)7-9-20(17,21)3/h1,11-12,14-15,17-19,23-24H,5-10H2,2-3H3/t12-,14?,15+,17-,18+,19+,20-,21-/m0/s1.
What are the key properties of (6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 328.45 g/mol, XLogP of 2.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 42613217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).