(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C21H30O2 — CID 57222001

IUPAC(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC#CC1(O)CC[C@H]2[C@@H]3CCC4CC(O)C=C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,7,10,14-18,22-23H,5-6,8-9,11-13H2,2-3H3/t14?,15?,16-,17-,18+,19+,20+,21?/m1/s1
InChIKeySZEVJLSZTQUWHV-KFEIJIOTSA-N
MW314.47 g/mol
LogP3.53
Rot. Bonds

About (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57222001) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID57222001
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC#CC1(O)CC[C@H]2[C@@H]3CCC4CC(O)C=C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,7,10,14-18,22-23H,5-6,8-9,11-13H2,2-3H3/t14?,15?,16-,17-,18+,19+,20+,21?/m1/s1
InChIKeySZEVJLSZTQUWHV-KFEIJIOTSA-N
XLogP3.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
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 (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57066663
(3R,5S,8R,9S,10S,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868790
(8R,9R,10S,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,17-diol
CID 88661008
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141
(3S,5S,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566155
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794
(3R,5R,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566156
(5S,8R,9S,10S,13S,14S,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566191
(3R,5S,8R,9S,10S,13R,14R,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867691
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4555496

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 57222001) is (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C#CC1(O)CC[C@H]2[C@@H]3CCC4CC(O)C=C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is SZEVJLSZTQUWHV-KFEIJIOTSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,7,10,14-18,22-23H,5-6,8-9,11-13H2,2-3H3/t14?,15?,16-,17-,18+,19+,20+,21?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 314.47 g/mol, XLogP of 3.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57222001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).