[(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate

C27H47N3O3 — CID 176601386

IUPAC[(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate
SMILESCCNCCN(C)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H47N3O3/c1-6-28-15-16-30(5)25(32)33-29-18(2)22-9-10-23-21-8-7-19-17-20(31)11-13-26(19,3)24(21)12-14-27(22,23)4/h19-24,28,31H,6-17H2,1-5H3/b29-18+/t19-,20+,21-,22+,23-,24-,26-,27+/m0/s1
InChIKeySFERBEYDTLLZOK-IGUAJVHNSA-N
MW461.69 g/mol
LogP5.06
Rot. Bonds6

About [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate

[(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate (PubChem CID 176601386) has the molecular formula C27H47N3O3 and a molecular weight of 461.69 g/mol. Its IUPAC name is [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate
PubChem CID176601386
Molecular FormulaC27H47N3O3
Molecular Weight461.69 g/mol
Exact Mass461.36
IUPAC Name[(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate
SMILESCCNCCN(C)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H47N3O3/c1-6-28-15-16-30(5)25(32)33-29-18(2)22-9-10-23-21-8-7-19-17-20(31)11-13-26(19,3)24(21)12-14-27(22,23)4/h19-24,28,31H,6-17H2,1-5H3/b29-18+/t19-,20+,21-,22+,23-,24-,26-,27+/m0/s1
InChIKeySFERBEYDTLLZOK-IGUAJVHNSA-N
XLogP5.06
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 176601536
[(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-[(3R,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-[2-(methylamino)ethyl]carbamate
CID 176601951
[(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-[3-(methylamino)propyl]carbamate
CID 176601646
[(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-(2-fluoroethyl)-N-[2-(propan-2-ylamino)ethyl]carbamate
CID 176601500
[(E)-1-[(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-methyl-N-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]carbamate
CID 176601534
[(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-[2-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 176601583
[(E)-1-[(3R,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-[[5-(dimethylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate
CID 176601868
[(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-[(3-methylpyrrolidin-2-yl)methyl]carbamate
CID 176601589
1-[(3R,5R,8R,9R,10R,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]ethanone
CID 40768279
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-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]ethanone
CID 7002334
1-[(3R,5S,8S,9R,10R,13R,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]ethanone
CID 163335521

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate?
The IUPAC name of [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate (CID 176601386) is [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate.
What is the SMILES notation for [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate?
The canonical SMILES for [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate is CCNCCN(C)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate?
The InChIKey is SFERBEYDTLLZOK-IGUAJVHNSA-N. The full InChI is InChI=1S/C27H47N3O3/c1-6-28-15-16-30(5)25(32)33-29-18(2)22-9-10-23-21-8-7-19-17-20(31)11-13-26(19,3)24(21)12-14-27(22,23)4/h19-24,28,31H,6-17H2,1-5H3/b29-18+/t19-,20+,21-,22+,23-,24-,26-,27+/m0/s1.
What are the key properties of [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate?
[(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate has a molecular weight of 461.69 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(3R,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-[2-(ethylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 176601386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).