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

C30H44N2O4 — CID 90009752

IUPAC2-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
SMILESC[C@]12CC[C@H](NC(=O)OCCN3CCCC3)C[C@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C30H44N2O4/c1-29-11-9-22(31-28(34)35-16-15-32-13-3-4-14-32)18-21(29)5-6-23-25-8-7-24(20-17-27(33)36-19-20)30(25,2)12-10-26(23)29/h8,17,21-24,26H,3-7,9-16,18-19H2,1-2H3,(H,31,34)/t21-,22+,23+,24-,26+,29+,30-/m1/s1
InChIKeyXDNQFMCEHIQVMZ-CVJSIQNJSA-N
MW496.69 g/mol
LogP5.24
Rot. Bonds5

About 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

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 (PubChem CID 90009752) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID90009752
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Name2-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
SMILESC[C@]12CC[C@H](NC(=O)OCCN3CCCC3)C[C@H]1CC[C@H]1C3=CC[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C30H44N2O4/c1-29-11-9-22(31-28(34)35-16-15-32-13-3-4-14-32)18-21(29)5-6-23-25-8-7-24(20-17-27(33)36-19-20)30(25,2)12-10-26(23)29/h8,17,21-24,26H,3-7,9-16,18-19H2,1-2H3,(H,31,34)/t21-,22+,23+,24-,26+,29+,30-/m1/s1
InChIKeyXDNQFMCEHIQVMZ-CVJSIQNJSA-N
XLogP5.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H](NC(=O)OCCN3CCCC3)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 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?
The InChIKey is XDNQFMCEHIQVMZ-CVJSIQNJSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-29-11-9-22(31-28(34)35-16-15-32-13-3-4-14-32)18-21(29)5-6-23-25-8-7-24(20-17-27(33)36-19-20)30(25,2)12-10-26(23)29/h8,17,21-24,26H,3-7,9-16,18-19H2,1-2H3,(H,31,34)/t21-,22+,23+,24-,26+,29+,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.69 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90009752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).