[(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

C25H38N2O4 — CID 175921108

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-(2-hydroxyethyl)-N-methylcarbamate
SMILESC/C(=N\OC(=O)N(C)CCO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38N2O4/c1-16(26-31-23(30)27(4)13-14-28)20-7-8-21-19-6-5-17-15-18(29)9-11-24(17,2)22(19)10-12-25(20,21)3/h15,19-22,28H,5-14H2,1-4H3/b26-16+/t19-,20+,21-,22-,24-,25+/m0/s1
InChIKeyBLBCLJNWAZUTBZ-BRFNBVOISA-N
MW430.59 g/mol
LogP4.57
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-(2-hydroxyethyl)-N-methylcarbamate

[(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 (PubChem CID 175921108) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 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-(2-hydroxyethyl)-N-methylcarbamate.

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-(2-hydroxyethyl)-N-methylcarbamate
PubChem CID175921108
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
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-(2-hydroxyethyl)-N-methylcarbamate
SMILESC/C(=N\OC(=O)N(C)CCO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38N2O4/c1-16(26-31-23(30)27(4)13-14-28)20-7-8-21-19-6-5-17-15-18(29)9-11-24(17,2)22(19)10-12-25(20,21)3/h15,19-22,28H,5-14H2,1-4H3/b26-16+/t19-,20+,21-,22-,24-,25+/m0/s1
InChIKeyBLBCLJNWAZUTBZ-BRFNBVOISA-N
XLogP4.57
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.57
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-(2-hydroxyethyl)-N-methylcarbamate with MolForge

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Related Compounds

[(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
[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
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] N-cyclopropyl-N-[2-(ethylamino)ethyl]carbamate
CID 176615193
[(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
[(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-(ethylamino)ethyl]carbamate
CID 176615223
[(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-(methylamino)ethyl]-N-[2-[2-(methylamino)ethylamino]ethyl]carbamate
CID 176615022
[(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] 1,1-dimethylpiperidin-1-ium-4-carboxylate
CID 70697107
[(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-cyclopropyl-N-[2-[2-(methylamino)ethylamino]ethyl]carbamate
CID 176614919
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542

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-(2-hydroxyethyl)-N-methylcarbamate?
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-(2-hydroxyethyl)-N-methylcarbamate (CID 175921108) 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-(2-hydroxyethyl)-N-methylcarbamate.
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-(2-hydroxyethyl)-N-methylcarbamate?
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-(2-hydroxyethyl)-N-methylcarbamate is C/C(=N\OC(=O)N(C)CCO)[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-(2-hydroxyethyl)-N-methylcarbamate?
The InChIKey is BLBCLJNWAZUTBZ-BRFNBVOISA-N. The full InChI is InChI=1S/C25H38N2O4/c1-16(26-31-23(30)27(4)13-14-28)20-7-8-21-19-6-5-17-15-18(29)9-11-24(17,2)22(19)10-12-25(20,21)3/h15,19-22,28H,5-14H2,1-4H3/b26-16+/t19-,20+,21-,22-,24-,25+/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-(2-hydroxyethyl)-N-methylcarbamate?
[(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 has a molecular weight of 430.59 g/mol, XLogP of 4.57, 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-(2-hydroxyethyl)-N-methylcarbamate is sourced from PubChem (CID 175921108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).