[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate

C28H45N3O3 — CID 176601113

IUPAC[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate
SMILESC/C(=N\OC(=O)N(C)CC1CCCN1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H45N3O3/c1-18(30-34-26(33)31(4)17-20-6-5-15-29-20)23-9-10-24-22-8-7-19-16-21(32)11-13-27(19,2)25(22)12-14-28(23,24)3/h19-20,22-25,29H,5-17H2,1-4H3/b30-18+/t19-,20?,22-,23+,24-,25-,27-,28+/m0/s1
InChIKeyMTLRYSKFDSEHKC-ZPIJRMJHSA-N
MW471.69 g/mol
LogP5.41
Rot. Bonds4

About [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate

[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate (PubChem CID 176601113) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate
PubChem CID176601113
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate
SMILESC/C(=N\OC(=O)N(C)CC1CCCN1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H45N3O3/c1-18(30-34-26(33)31(4)17-20-6-5-15-29-20)23-9-10-24-22-8-7-19-16-21(32)11-13-27(19,2)25(22)12-14-28(23,24)3/h19-20,22-25,29H,5-17H2,1-4H3/b30-18+/t19-,20?,22-,23+,24-,25-,27-,28+/m0/s1
InChIKeyMTLRYSKFDSEHKC-ZPIJRMJHSA-N
XLogP5.41
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate
CID 176600928
[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
CID 176601505
[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate
CID 176601945
[(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[(4,4-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
CID 176601021
[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]carbamate
CID 176601443
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
2-[2-[carboxymethyl-[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium
CID 176601458
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
propan-2-yl 5-[[[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate
CID 176601788
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
[(E)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(piperidin-2-ylmethyl)carbamate
CID 176601197

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate?
The IUPAC name of [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate (CID 176601113) is [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate.
What is the SMILES notation for [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate?
The canonical SMILES for [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate is C/C(=N\OC(=O)N(C)CC1CCCN1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate?
The InChIKey is MTLRYSKFDSEHKC-ZPIJRMJHSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-18(30-34-26(33)31(4)17-20-6-5-15-29-20)23-9-10-24-22-8-7-19-16-21(32)11-13-27(19,2)25(22)12-14-28(23,24)3/h19-20,22-25,29H,5-17H2,1-4H3/b30-18+/t19-,20?,22-,23+,24-,25-,27-,28+/m0/s1.
What are the key properties of [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate?
[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate has a molecular weight of 471.69 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate is sourced from PubChem (CID 176601113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).