(3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide

C29H42N2O4 — CID 90010307

IUPAC(3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide
SMILESCN(C(=O)N1CC[C@H](O)C1)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H42N2O4/c1-28-11-8-20(30(3)27(34)31-13-10-21(32)16-31)15-19(28)4-5-22-24-7-6-23(18-14-26(33)35-17-18)29(24,2)12-9-25(22)28/h7,14,19-23,25,32H,4-6,8-13,15-17H2,1-3H3/t19-,20+,21+,22+,23-,25+,28+,29-/m1/s1
InChIKeyJGJFLLHWOQLZRS-RKHHNKPQSA-N
MW482.67 g/mol
LogP4.54
Rot. Bonds2

About (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide

(3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide (PubChem CID 90010307) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide
PubChem CID90010307
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name(3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide
SMILESCN(C(=O)N1CC[C@H](O)C1)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H42N2O4/c1-28-11-8-20(30(3)27(34)31-13-10-21(32)16-31)15-19(28)4-5-22-24-7-6-23(18-14-26(33)35-17-18)29(24,2)12-9-25(22)28/h7,14,19-23,25,32H,4-6,8-13,15-17H2,1-3H3/t19-,20+,21+,22+,23-,25+,28+,29-/m1/s1
InChIKeyJGJFLLHWOQLZRS-RKHHNKPQSA-N
XLogP4.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(3-pyrrolidin-1-ylpropyl)carbamic acid
CID 118872440
2-amino-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbutanamide
CID 118872802
1-(2-aminoethyl)-3-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
CID 90010400
2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate
CID 90009752
3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163022902
N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide
CID 90009928
3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
CID 162978579
(3R)-3-hydroxy-N-[(3R,5R,8R,9R,10R,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
CID 146468766
(3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
CID 90009961
3-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 7091888
2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
CID 118872524
(2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide
CID 90009623

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide (CID 90010307) is (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide is CN(C(=O)N1CC[C@H](O)C1)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide?
The InChIKey is JGJFLLHWOQLZRS-RKHHNKPQSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-28-11-8-20(30(3)27(34)31-13-10-21(32)16-31)15-19(28)4-5-22-24-7-6-23(18-14-26(33)35-17-18)29(24,2)12-9-25(22)28/h7,14,19-23,25,32H,4-6,8-13,15-17H2,1-3H3/t19-,20+,21+,22+,23-,25+,28+,29-/m1/s1.
What are the key properties of (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide?
(3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide has a molecular weight of 482.67 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxy-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 90010307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).