(5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C23H34N2O — CID 50852028

IUPAC(5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C(CC[C@@]4(C)CC(=O)CCC34C)C1CCC2c1ccn[nH]1
InChIInChI=1S/C23H34N2O/c1-21-10-7-16-17-4-5-19(20-9-13-24-25-20)22(17,2)11-8-18(16)23(21,3)12-6-15(26)14-21/h9,13,16-19H,4-8,10-12,14H2,1-3H3,(H,24,25)/t16?,17?,18?,19?,21-,22?,23?/m0/s1
InChIKeyHMMYWGSYCDFMRC-YJMUJLPUSA-N
MW354.54 g/mol
LogP5.50
Rot. Bonds1

About (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 50852028) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID50852028
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name(5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C(CC[C@@]4(C)CC(=O)CCC34C)C1CCC2c1ccn[nH]1
InChIInChI=1S/C23H34N2O/c1-21-10-7-16-17-4-5-19(20-9-13-24-25-20)22(17,2)11-8-18(16)23(21,3)12-6-15(26)14-21/h9,13,16-19H,4-8,10-12,14H2,1-3H3,(H,24,25)/t16?,17?,18?,19?,21-,22?,23?/m0/s1
InChIKeyHMMYWGSYCDFMRC-YJMUJLPUSA-N
XLogP5.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,10R,13S)-17-(1,1-dihydroxyethyl)-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162753519
(5S,10R,13S,17S)-17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 71046316
17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4094026
5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 2748270
(4aR,10aR)-8-butyl-4a,7,10a-trimethyl-3,4,4b,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-2-one
CID 143063846
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101372233
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 175452317
5,10,13,17-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 143398911
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-6,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571516
(5S,8S,9S,10R,13R,14S,17R)-5-ethenyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101281064
(5S,8S,9R,10S,13S,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 124837205
(5S,8S,9S,10R,13R,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11890309

Frequently Asked Questions

What is the IUPAC name of (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 50852028) is (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCC3C(CC[C@@]4(C)CC(=O)CCC34C)C1CCC2c1ccn[nH]1.
What is the InChIKey of (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is HMMYWGSYCDFMRC-YJMUJLPUSA-N. The full InChI is InChI=1S/C23H34N2O/c1-21-10-7-16-17-4-5-19(20-9-13-24-25-20)22(17,2)11-8-18(16)23(21,3)12-6-15(26)14-21/h9,13,16-19H,4-8,10-12,14H2,1-3H3,(H,24,25)/t16?,17?,18?,19?,21-,22?,23?/m0/s1.
What are the key properties of (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 354.54 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,10,13-trimethyl-17-(1H-pyrazol-5-yl)-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 50852028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).