[(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

C31H46N2O4 — CID 118872440

IUPAC[(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
SMILESC[C@]12CC[C@H](N(CCCN3CCCC3)C(=O)O)C[C@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C31H46N2O4/c1-30-12-10-23(33(29(35)36)17-5-16-32-14-3-4-15-32)19-22(30)6-7-24-26-9-8-25(21-18-28(34)37-20-21)31(26,2)13-11-27(24)30/h9,18,22-25,27H,3-8,10-17,19-20H2,1-2H3,(H,35,36)/t22-,23+,24+,25-,27+,30+,31-/m1/s1
InChIKeyKWINICTZEINOKF-JNQJTWGUSA-N
MW510.72 g/mol
LogP5.88
Rot. Bonds6

About [(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

[(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 (PubChem CID 118872440) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118872440
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name[(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
SMILESC[C@]12CC[C@H](N(CCCN3CCCC3)C(=O)O)C[C@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C31H46N2O4/c1-30-12-10-23(33(29(35)36)17-5-16-32-14-3-4-15-32)19-22(30)6-7-24-26-9-8-25(21-18-28(34)37-20-21)31(26,2)13-11-27(24)30/h9,18,22-25,27H,3-8,10-17,19-20H2,1-2H3,(H,35,36)/t22-,23+,24+,25-,27+,30+,31-/m1/s1
InChIKeyKWINICTZEINOKF-JNQJTWGUSA-N
XLogP5.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@H](N(CCCN3CCCC3)C(=O)O)C[C@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is KWINICTZEINOKF-JNQJTWGUSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-30-12-10-23(33(29(35)36)17-5-16-32-14-3-4-15-32)19-22(30)6-7-24-26-9-8-25(21-18-28(34)37-20-21)31(26,2)13-11-27(24)30/h9,18,22-25,27H,3-8,10-17,19-20H2,1-2H3,(H,35,36)/t22-,23+,24+,25-,27+,30+,31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 510.72 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118872440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).