(3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C21H30O2 — CID 154694626

IUPAC(3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC#C[C@]1(O)CC[C@H]2C(C[C@@H](C)[C@@H]3C2CC[C@]2(C)C(=O)CCC32)C1
InChIInChI=1S/C21H30O2/c1-4-21(23)10-8-15-14(12-21)11-13(2)19-16(15)7-9-20(3)17(19)5-6-18(20)22/h1,13-17,19,23H,5-12H2,2-3H3/t13-,14?,15+,16?,17?,19-,20+,21+/m1/s1
InChIKeyQMDWCRFGYXCZML-RDDGILSLSA-N
MW314.47 g/mol
LogP3.82
Rot. Bonds

About (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 154694626) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID154694626
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC#C[C@]1(O)CC[C@H]2C(C[C@@H](C)[C@@H]3C2CC[C@]2(C)C(=O)CCC32)C1
InChIInChI=1S/C21H30O2/c1-4-21(23)10-8-15-14(12-21)11-13(2)19-16(15)7-9-20(3)17(19)5-6-18(20)22/h1,13-17,19,23H,5-12H2,2-3H3/t13-,14?,15+,16?,17?,19-,20+,21+/m1/s1
InChIKeyQMDWCRFGYXCZML-RDDGILSLSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 92523749
(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 90751497
(3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile
CID 164983453
(3R,5S,9R,14S)-3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70845515
3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 77460337
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70819814
(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 169292446
(4R,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-4,8,12a-trimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 166042184
(2S,5R,15S)-5-hydroxy-2,7,15-trimethyltricyclo[8.7.0.011,15]heptadecan-14-one
CID 71180565
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthren-17-one
CID 169441820
(3R,5R,8R,9R,10S,13S,14S)-3-ethynyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21310338

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 154694626) is (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C#C[C@]1(O)CC[C@H]2C(C[C@@H](C)[C@@H]3C2CC[C@]2(C)C(=O)CCC32)C1.
What is the InChIKey of (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is QMDWCRFGYXCZML-RDDGILSLSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-21(23)10-8-15-14(12-21)11-13(2)19-16(15)7-9-20(3)17(19)5-6-18(20)22/h1,13-17,19,23H,5-12H2,2-3H3/t13-,14?,15+,16?,17?,19-,20+,21+/m1/s1.
What are the key properties of (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 314.47 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 154694626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).