[(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

C28H45N3O3 — CID 176601478

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-[(3-methylpyrrolidin-2-yl)methyl]carbamate
SMILESC/C(=N\OC(=O)NCC1NCCC1C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H45N3O3/c1-17-11-14-29-25(17)16-30-26(33)34-31-18(2)22-7-8-23-21-6-5-19-15-20(32)9-12-27(19,3)24(21)10-13-28(22,23)4/h15,17,20-25,29,32H,5-14,16H2,1-4H3,(H,30,33)/b31-18+/t17?,20-,21+,22-,23+,24+,25?,27+,28-/m1/s1
InChIKeyDVLUVVCOONOSRV-CIVVXSFLSA-N
MW471.69 g/mol
LogP5.03
Rot. Bonds4

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-[(3-methylpyrrolidin-2-yl)methyl]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-[(3-methylpyrrolidin-2-yl)methyl]carbamate (PubChem CID 176601478) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 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-[(3-methylpyrrolidin-2-yl)methyl]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-[(3-methylpyrrolidin-2-yl)methyl]carbamate
PubChem CID176601478
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
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-[(3-methylpyrrolidin-2-yl)methyl]carbamate
SMILESC/C(=N\OC(=O)NCC1NCCC1C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H45N3O3/c1-17-11-14-29-25(17)16-30-26(33)34-31-18(2)22-7-8-23-21-6-5-19-15-20(32)9-12-27(19,3)24(21)10-13-28(22,23)4/h15,17,20-25,29,32H,5-14,16H2,1-4H3,(H,30,33)/b31-18+/t17?,20-,21+,22-,23+,24+,25?,27+,28-/m1/s1
InChIKeyDVLUVVCOONOSRV-CIVVXSFLSA-N
XLogP5.03
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.03
H-Bond Donors ≤ 53
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-[(3-methylpyrrolidin-2-yl)methyl]carbamate 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] N-[2-(3-methylpyrrolidin-2-yl)ethyl]carbamate
CID 176615077
[(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
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
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-[(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-[(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-[(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
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
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
[(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
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139827346

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-[(3-methylpyrrolidin-2-yl)methyl]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-[(3-methylpyrrolidin-2-yl)methyl]carbamate (CID 176601478) 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-[(3-methylpyrrolidin-2-yl)methyl]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-[(3-methylpyrrolidin-2-yl)methyl]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-[(3-methylpyrrolidin-2-yl)methyl]carbamate is C/C(=N\OC(=O)NCC1NCCC1C)[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-[(3-methylpyrrolidin-2-yl)methyl]carbamate?
The InChIKey is DVLUVVCOONOSRV-CIVVXSFLSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-17-11-14-29-25(17)16-30-26(33)34-31-18(2)22-7-8-23-21-6-5-19-15-20(32)9-12-27(19,3)24(21)10-13-28(22,23)4/h15,17,20-25,29,32H,5-14,16H2,1-4H3,(H,30,33)/b31-18+/t17?,20-,21+,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-[(3-methylpyrrolidin-2-yl)methyl]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-[(3-methylpyrrolidin-2-yl)methyl]carbamate has a molecular weight of 471.69 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 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-[(3-methylpyrrolidin-2-yl)methyl]carbamate is sourced from PubChem (CID 176601478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).