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

C21H28O3 — CID 169433328

IUPAC(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(O)[C@H]3CC[C@@]21CC
InChIInChI=1S/C21H28O3/c1-3-19-10-8-18-16(17(19)9-11-20(19,23)4-2)6-5-14-13-15(22)7-12-21(14,18)24/h2,13,16-18,23-24H,3,5-12H2,1H3/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyZMTZYQYDIREIIA-PXQJOHHUSA-N
MW328.45 g/mol
LogP3.00
Rot. Bonds1

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

(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 169433328) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID169433328
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(O)[C@H]3CC[C@@]21CC
InChIInChI=1S/C21H28O3/c1-3-19-10-8-18-16(17(19)9-11-20(19,23)4-2)6-5-14-13-15(22)7-12-21(14,18)24/h2,13,16-18,23-24H,3,5-12H2,1H3/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyZMTZYQYDIREIIA-PXQJOHHUSA-N
XLogP3.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11121491
(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11987726
(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 87443673
(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
(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
(3E,13S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154731453
(3E,8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 87732189
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;methane
CID 24821211
(8R,9R,10S,13R,14R,16S)-10,16-dihydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124919444
(8S,9S,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 165344271

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 169433328) is (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(O)[C@H]3CC[C@@]21CC.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZMTZYQYDIREIIA-PXQJOHHUSA-N. The full InChI is InChI=1S/C21H28O3/c1-3-19-10-8-18-16(17(19)9-11-20(19,23)4-2)6-5-14-13-15(22)7-12-21(14,18)24/h2,13,16-18,23-24H,3,5-12H2,1H3/t16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 328.45 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 169433328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).