(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one

C28H45NO2 — CID 139376740

IUPAC(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one
SMILESC[C@H](CCC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H45NO2/c1-19(6-11-26(31)29-16-4-5-17-29)23-9-10-24-22-8-7-20-18-21(30)12-14-27(20,2)25(22)13-15-28(23,24)3/h7,19,21-25,30H,4-6,8-18H2,1-3H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyYFEXZUPGAFMKRK-JDTILAPWSA-N
MW427.67 g/mol
LogP5.97
Rot. Bonds4

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 139376740) has the molecular formula C28H45NO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one
PubChem CID139376740
Molecular FormulaC28H45NO2
Molecular Weight427.67 g/mol
Exact Mass427.35
IUPAC Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one
SMILESC[C@H](CCC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H45NO2/c1-19(6-11-26(31)29-16-4-5-17-29)23-9-10-24-22-8-7-20-18-21(30)12-14-27(20,2)25(22)13-15-28(23,24)3/h7,19,21-25,30H,4-6,8-18H2,1-3H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyYFEXZUPGAFMKRK-JDTILAPWSA-N
XLogP5.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one (CID 139376740) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one is C[C@H](CCC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one?
The InChIKey is YFEXZUPGAFMKRK-JDTILAPWSA-N. The full InChI is InChI=1S/C28H45NO2/c1-19(6-11-26(31)29-16-4-5-17-29)23-9-10-24-22-8-7-20-18-21(30)12-14-27(20,2)25(22)13-15-28(23,24)3/h7,19,21-25,30H,4-6,8-18H2,1-3H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1.
What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one?
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 427.67 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 139376740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).