(5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C29H42O3 — CID 177376300

IUPAC(5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](CCCC1=C(O)CCC1=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H42O3/c1-18(5-4-6-22-26(31)11-12-27(22)32)23-9-10-24-21-8-7-19-17-20(30)13-15-28(19,2)25(21)14-16-29(23,24)3/h8,18-19,23-25,31H,4-7,9-17H2,1-3H3/t18-,19+,23-,24+,25?,28+,29-/m1/s1
InChIKeyLNEZTQUZHNWNLB-UTQUZDRDSA-N
MW438.65 g/mol
LogP7.12
Rot. Bonds5

About (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 177376300) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID177376300
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name(5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](CCCC1=C(O)CCC1=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H42O3/c1-18(5-4-6-22-26(31)11-12-27(22)32)23-9-10-24-21-8-7-19-17-20(30)13-15-28(19,2)25(21)14-16-29(23,24)3/h8,18-19,23-25,31H,4-7,9-17H2,1-3H3/t18-,19+,23-,24+,25?,28+,29-/m1/s1
InChIKeyLNEZTQUZHNWNLB-UTQUZDRDSA-N
XLogP7.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 177376300) is (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@H](CCCC1=C(O)CCC1=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LNEZTQUZHNWNLB-UTQUZDRDSA-N. The full InChI is InChI=1S/C29H42O3/c1-18(5-4-6-22-26(31)11-12-27(22)32)23-9-10-24-21-8-7-19-17-20(30)13-15-28(19,2)25(21)14-16-29(23,24)3/h8,18-19,23-25,31H,4-7,9-17H2,1-3H3/t18-,19+,23-,24+,25?,28+,29-/m1/s1.
What are the key properties of (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 438.65 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 177376300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).