[(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

C33H53N3O3 — CID 176615036

IUPAC[(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
SMILESC/C(=N\OC(=O)N(CC1NCCC1(C)C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H53N3O3/c1-21(35-39-29(38)36(30(2,3)4)20-28-31(5,6)17-18-34-28)25-11-12-26-24-10-9-22-19-23(37)13-15-32(22,7)27(24)14-16-33(25,26)8/h19,24-28,34H,9-18,20H2,1-8H3/b35-21+/t24-,25+,26-,27-,28?,32-,33+/m0/s1
InChIKeyQYRGSJBIEZWVPM-HYTVJDHUSA-N
MW539.81 g/mol
LogP7.14
Rot. Bonds4

About [(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

[(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 (PubChem CID 176615036) has the molecular formula C33H53N3O3 and a molecular weight of 539.81 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176615036
Molecular FormulaC33H53N3O3
Molecular Weight539.81 g/mol
Exact Mass539.41
IUPAC Name[(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
SMILESC/C(=N\OC(=O)N(CC1NCCC1(C)C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H53N3O3/c1-21(35-39-29(38)36(30(2,3)4)20-28-31(5,6)17-18-34-28)25-11-12-26-24-10-9-22-19-23(37)13-15-32(22,7)27(24)14-16-33(25,26)8/h19,24-28,34H,9-18,20H2,1-8H3/b35-21+/t24-,25+,26-,27-,28?,32-,33+/m0/s1
InChIKeyQYRGSJBIEZWVPM-HYTVJDHUSA-N
XLogP7.14
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 57.14
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-[(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 with MolForge

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Related Compounds

[(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-[(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] acetate
CID 70695056
[(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-(2-hydroxyethyl)-N-methylcarbamate
CID 175921108
[(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-(2-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate
CID 176614953
[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] 2-(dimethylamino)acetate
CID 123770719
[(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-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate
CID 176614943
[(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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate
CID 176615241
2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate
CID 176615010
[(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-cyclobutyl-N-(2-piperidin-2-ylethyl)carbamate
CID 176614837
[(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-(2-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate
CID 176615071
tert-butyl N-[2-[[(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]oxycarbonyl-methylamino]ethyl]-N-(2-fluoroethyl)carbamate
CID 175921060
[(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] piperidin-2-ylmethyl carbonate
CID 176615054

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C(=N\OC(=O)N(CC1NCCC1(C)C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is QYRGSJBIEZWVPM-HYTVJDHUSA-N. The full InChI is InChI=1S/C33H53N3O3/c1-21(35-39-29(38)36(30(2,3)4)20-28-31(5,6)17-18-34-28)25-11-12-26-24-10-9-22-19-23(37)13-15-32(22,7)27(24)14-16-33(25,26)8/h19,24-28,34H,9-18,20H2,1-8H3/b35-21+/t24-,25+,26-,27-,28?,32-,33+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 539.81 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176615036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).