[(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate

C28H47N3O3 — CID 176601282

IUPAC[(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate
SMILESC/C(=N\OC(=O)N(C)CCNC(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47N3O3/c1-18(2)29-15-16-31(6)26(33)34-30-19(3)23-9-10-24-22-8-7-20-17-21(32)11-13-27(20,4)25(22)12-14-28(23,24)5/h17-18,21-25,29,32H,7-16H2,1-6H3/b30-19+/t21-,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyPHMFSRVJYAYAGW-SNFZZWEQSA-N
MW473.70 g/mol
LogP5.37
Rot. Bonds6

About [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate

[(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate (PubChem CID 176601282) has the molecular formula C28H47N3O3 and a molecular weight of 473.70 g/mol. Its IUPAC name is [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate
PubChem CID176601282
Molecular FormulaC28H47N3O3
Molecular Weight473.70 g/mol
Exact Mass473.36
IUPAC Name[(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate
SMILESC/C(=N\OC(=O)N(C)CCNC(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47N3O3/c1-18(2)29-15-16-31(6)26(33)34-30-19(3)23-9-10-24-22-8-7-20-17-21(32)11-13-27(20,4)25(22)12-14-28(23,24)5/h17-18,21-25,29,32H,7-16H2,1-6H3/b30-19+/t21-,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyPHMFSRVJYAYAGW-SNFZZWEQSA-N
XLogP5.37
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate with MolForge

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Related Compounds

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]oxycarbonyl-methylamino]methyl]pyrrolidine-2-carboxylate
CID 176601465
[(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] N-(2-hydroxyethyl)-N-methylcarbamate
CID 175921108
2-[2-[[(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]ethylamino]ethyl-trimethylazanium
CID 176601960
[(E)-1-[(3R,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-methylpyrrolidin-2-yl)methyl]carbamate
CID 176601478
2-[2-[[(E)-1-[(3R,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]oxycarbonyl-[2-(trifluoromethoxy)ethyl]amino]ethylamino]ethyl-trimethylazanium
CID 176601335
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
[(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-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-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid
CID 175921113
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
[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

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate?
The IUPAC name of [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate (CID 176601282) is [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate.
What is the SMILES notation for [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate?
The canonical SMILES for [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate is C/C(=N\OC(=O)N(C)CCNC(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate?
The InChIKey is PHMFSRVJYAYAGW-SNFZZWEQSA-N. The full InChI is InChI=1S/C28H47N3O3/c1-18(2)29-15-16-31(6)26(33)34-30-19(3)23-9-10-24-22-8-7-20-17-21(32)11-13-27(20,4)25(22)12-14-28(23,24)5/h17-18,21-25,29,32H,7-16H2,1-6H3/b30-19+/t21-,22+,23-,24+,25+,27+,28-/m1/s1.
What are the key properties of [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate?
[(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate has a molecular weight of 473.70 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(3R,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-methyl-N-[2-(propan-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 176601282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).