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

C32H51N3O5 — CID 176601465

IUPACpropan-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
SMILESC/C(=N\OC(=O)N(C)CC1CCC(C(=O)OC(C)C)N1)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H51N3O5/c1-19(2)39-29(37)28-12-8-22(33-28)18-35(6)30(38)40-34-20(3)25-10-11-26-24-9-7-21-17-23(36)13-15-31(21,4)27(24)14-16-32(25,26)5/h17,19,22-28,33,36H,7-16,18H2,1-6H3/b34-20+/t22?,23-,24-,25+,26-,27-,28?,31-,32+/m0/s1
InChIKeySVYXSDULKXBDBN-XTNRBIGESA-N
MW557.78 g/mol
LogP5.44
Rot. Bonds6

About 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

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 (PubChem CID 176601465) has the molecular formula C32H51N3O5 and a molecular weight of 557.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID176601465
Molecular FormulaC32H51N3O5
Molecular Weight557.78 g/mol
Exact Mass557.38
IUPAC Namepropan-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
SMILESC/C(=N\OC(=O)N(C)CC1CCC(C(=O)OC(C)C)N1)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H51N3O5/c1-19(2)39-29(37)28-12-8-22(33-28)18-35(6)30(38)40-34-20(3)25-10-11-26-24-9-7-21-17-23(36)13-15-31(21,4)27(24)14-16-32(25,26)5/h17,19,22-28,33,36H,7-16,18H2,1-6H3/b34-20+/t22?,23-,24-,25+,26-,27-,28?,31-,32+/m0/s1
InChIKeySVYXSDULKXBDBN-XTNRBIGESA-N
XLogP5.44
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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]oxycarbonylamino]methyl]pyrrolidine-2-carboxylate
CID 176601537
[(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
[(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-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate
CID 176615263
[(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-[(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-[(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
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
2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium
CID 176614820
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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=N\OC(=O)N(C)CC1CCC(C(=O)OC(C)C)N1)[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 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?
The InChIKey is SVYXSDULKXBDBN-XTNRBIGESA-N. The full InChI is InChI=1S/C32H51N3O5/c1-19(2)39-29(37)28-12-8-22(33-28)18-35(6)30(38)40-34-20(3)25-10-11-26-24-9-7-21-17-23(36)13-15-31(21,4)27(24)14-16-32(25,26)5/h17,19,22-28,33,36H,7-16,18H2,1-6H3/b34-20+/t22?,23-,24-,25+,26-,27-,28?,31-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 557.78 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176601465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).