[(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

C30H49N3O3 — CID 176601505

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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
SMILESC/C(=N\OC(=O)N(C)CC1NCCC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H49N3O3/c1-19(32-36-27(35)33(6)18-26-28(2,3)15-16-31-26)23-9-10-24-22-8-7-20-17-21(34)11-13-29(20,4)25(22)12-14-30(23,24)5/h20,22-26,31H,7-18H2,1-6H3/b32-19+/t20-,22-,23+,24-,25-,26?,29-,30+/m0/s1
InChIKeyRNXKVSGRPKARGI-VKYXZDFZSA-N
MW499.74 g/mol
LogP6.05
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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate

[(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 (PubChem CID 176601505) has the molecular formula C30H49N3O3 and a molecular weight of 499.74 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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate.

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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
PubChem CID176601505
Molecular FormulaC30H49N3O3
Molecular Weight499.74 g/mol
Exact Mass499.38
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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
SMILESC/C(=N\OC(=O)N(C)CC1NCCC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H49N3O3/c1-19(32-36-27(35)33(6)18-26-28(2,3)15-16-31-26)23-9-10-24-22-8-7-20-17-21(34)11-13-29(20,4)25(22)12-14-30(23,24)5/h20,22-26,31H,7-18H2,1-6H3/b32-19+/t20-,22-,23+,24-,25-,26?,29-,30+/m0/s1
InChIKeyRNXKVSGRPKARGI-VKYXZDFZSA-N
XLogP6.05
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 56.05
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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate with MolForge

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Related Compounds

[(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
[(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-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
CID 176601455
[(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-[(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
[(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-(propan-2-ylamino)ethyl]carbamate
CID 176601141
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162463098
[(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
(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
(5R,8S,9R,10S,13R,14R,17R)-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 124897035
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
[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-tert-butyl-N-[(3,3-dimethylpyrrolidin-2-yl)methyl]carbamate
CID 176615036

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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate?
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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate (CID 176601505) 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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate.
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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate?
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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate is C/C(=N\OC(=O)N(C)CC1NCCC1(C)C)[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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate?
The InChIKey is RNXKVSGRPKARGI-VKYXZDFZSA-N. The full InChI is InChI=1S/C30H49N3O3/c1-19(32-36-27(35)33(6)18-26-28(2,3)15-16-31-26)23-9-10-24-22-8-7-20-17-21(34)11-13-29(20,4)25(22)12-14-30(23,24)5/h20,22-26,31H,7-18H2,1-6H3/b32-19+/t20-,22-,23+,24-,25-,26?,29-,30+/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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate?
[(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 has a molecular weight of 499.74 g/mol, XLogP of 6.05, 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-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 176601505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).