[(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

C30H50N4O4 — CID 176601868

IUPAC[(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
SMILESC/C(=N\OC(=O)NCC1CCC(C(=O)N(C)C)N1)[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/C30H50N4O4/c1-18(33-38-28(37)31-17-20-7-11-26(32-20)27(36)34(4)5)23-9-10-24-22-8-6-19-16-21(35)12-14-29(19,2)25(22)13-15-30(23,24)3/h19-26,32,35H,6-17H2,1-5H3,(H,31,37)/b33-18+/t19-,20?,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1
InChIKeyKRFNXBJQOCNZSB-DVLJQLJVSA-N
MW530.75 g/mol
LogP4.32
Rot. Bonds5

About [(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

[(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 (PubChem CID 176601868) has the molecular formula C30H50N4O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176601868
Molecular FormulaC30H50N4O4
Molecular Weight530.75 g/mol
Exact Mass530.38
IUPAC Name[(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
SMILESC/C(=N\OC(=O)NCC1CCC(C(=O)N(C)C)N1)[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/C30H50N4O4/c1-18(33-38-28(37)31-17-20-7-11-26(32-20)27(36)34(4)5)23-9-10-24-22-8-6-19-16-21(35)12-14-29(19,2)25(22)13-15-30(23,24)3/h19-26,32,35H,6-17H2,1-5H3,(H,31,37)/b33-18+/t19-,20?,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1
InChIKeyKRFNXBJQOCNZSB-DVLJQLJVSA-N
XLogP4.32
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.75
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(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
[(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-[(4-methylpyrrolidin-2-yl)methyl]carbamate
CID 176601186
[(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
[(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
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
[(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
[(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
propan-2-yl 5-[[[(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]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate
CID 176601537
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C(=N\OC(=O)NCC1CCC(C(=O)N(C)C)N1)[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,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?
The InChIKey is KRFNXBJQOCNZSB-DVLJQLJVSA-N. The full InChI is InChI=1S/C30H50N4O4/c1-18(33-38-28(37)31-17-20-7-11-26(32-20)27(36)34(4)5)23-9-10-24-22-8-6-19-16-21(35)12-14-29(19,2)25(22)13-15-30(23,24)3/h19-26,32,35H,6-17H2,1-5H3,(H,31,37)/b33-18+/t19-,20?,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 530.75 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176601868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).