(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C21H30O2 — CID 101115423

IUPAC(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@]1(O)C=C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C21H30O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12,14-19,22-23H,3,5-9,11,13H2,1H3/t14-,15+,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyRDOXYPFBULHSBO-YZUCACDQSA-N
MW314.47 g/mol
LogP3.53
Rot. Bonds1

About (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 101115423) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID101115423
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@]1(O)C=C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C21H30O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12,14-19,22-23H,3,5-9,11,13H2,1H3/t14-,15+,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyRDOXYPFBULHSBO-YZUCACDQSA-N
XLogP3.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11723319
(8S,9S,10R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 129317582
(3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 101431515
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14-hexahydro-1H-cyclopenta[a]phenanthren-3-one
CID 102227066
acetic acid;(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 87095650
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 88641931
(3R,5S,13S,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10425036
(3R,5R,8R,9S,10S,13S,14R,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124935297
1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone
CID 70634957
[(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate
CID 88814588
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163564257
1-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-ethyl-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70633040

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 101115423) is (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C#C[C@]1(O)C=C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21CC.
What is the InChIKey of (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RDOXYPFBULHSBO-YZUCACDQSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12,14-19,22-23H,3,5-9,11,13H2,1H3/t14-,15+,16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 314.47 g/mol, XLogP of 3.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 101115423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).