[(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate

C30H51N5O3 — CID 176615022

IUPAC[(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate
SMILESCNCCNCCN(CCNC)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H51N5O3/c1-21(34-38-28(37)35(18-16-32-5)19-17-33-15-14-31-4)25-8-9-26-24-7-6-22-20-23(36)10-12-29(22,2)27(24)11-13-30(25,26)3/h20,24-27,31-33H,6-19H2,1-5H3/b34-21+/t24-,25+,26-,27-,29-,30+/m0/s1
InChIKeyLSPPXJHMOWXGOP-MNDDYRGPSA-N
MW529.77 g/mol
LogP3.98
Rot. Bonds11

About [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate

[(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate (PubChem CID 176615022) has the molecular formula C30H51N5O3 and a molecular weight of 529.77 g/mol. Its IUPAC name is [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate.

Molecular Properties

Compound Name[(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate
PubChem CID176615022
Molecular FormulaC30H51N5O3
Molecular Weight529.77 g/mol
Exact Mass529.40
IUPAC Name[(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate
SMILESCNCCNCCN(CCNC)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H51N5O3/c1-21(34-38-28(37)35(18-16-32-5)19-17-33-15-14-31-4)25-8-9-26-24-7-6-22-20-23(36)10-12-29(22,2)27(24)11-13-30(25,26)3/h20,24-27,31-33H,6-19H2,1-5H3/b34-21+/t24-,25+,26-,27-,29-,30+/m0/s1
InChIKeyLSPPXJHMOWXGOP-MNDDYRGPSA-N
XLogP3.98
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.77
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate with MolForge

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Related Compounds

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-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate
CID 176615097
[(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-[2-(methylamino)ethylamino]ethyl]carbamate
CID 176614919
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-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium
CID 176614906
[(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-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate
CID 176614862
[(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
2-[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-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium
CID 176614770
[(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
2-[2-(tert-butylamino)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 formate
CID 176614887
[(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] acetate
CID 70695056
[(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
[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-[(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate?
The IUPAC name of [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate (CID 176615022) is [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate.
What is the SMILES notation for [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate?
The canonical SMILES for [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate is CNCCNCCN(CCNC)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate?
The InChIKey is LSPPXJHMOWXGOP-MNDDYRGPSA-N. The full InChI is InChI=1S/C30H51N5O3/c1-21(34-38-28(37)35(18-16-32-5)19-17-33-15-14-31-4)25-8-9-26-24-7-6-22-20-23(36)10-12-29(22,2)27(24)11-13-30(25,26)3/h20,24-27,31-33H,6-19H2,1-5H3/b34-21+/t24-,25+,26-,27-,29-,30+/m0/s1.
What are the key properties of [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate?
[(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate has a molecular weight of 529.77 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[2-[2-(methylamino)ethylamino]ethyl]carbamate is sourced from PubChem (CID 176615022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).