2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C25H43N3O — CID 142612952

IUPAC2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)/C=C\N)C3(C)CCC12
InChIInChI=1S/C25H43N3O/c1-4-25-12-9-17(2)15-18(25)5-6-19-20-7-8-22(23(29)16-28(27)14-13-26)24(20,3)11-10-21(19)25/h13-14,17-22H,4-12,15-16,26-27H2,1-3H3/b14-13-
InChIKeyJNISKQGKFZNVRT-YPKPFQOOSA-N
MW401.64 g/mol
LogP4.85
Rot. Bonds5

About 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 142612952) has the molecular formula C25H43N3O and a molecular weight of 401.64 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID142612952
Molecular FormulaC25H43N3O
Molecular Weight401.64 g/mol
Exact Mass401.34
IUPAC Name2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)/C=C\N)C3(C)CCC12
InChIInChI=1S/C25H43N3O/c1-4-25-12-9-17(2)15-18(25)5-6-19-20-7-8-22(23(29)16-28(27)14-13-26)24(20,3)11-10-21(19)25/h13-14,17-22H,4-12,15-16,26-27H2,1-3H3/b14-13-
InChIKeyJNISKQGKFZNVRT-YPKPFQOOSA-N
XLogP4.85
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Related Compounds

(Z)-2-amino-3-[amino-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]prop-2-enamide
CID 166762932
10-ethyl-N-methoxy-N,3,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 142612997
N'-[amino-[2-(13-ethyl-3,10-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]ethanimidamide;methane
CID 142612909
2-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-ol;propane
CID 142612901
1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 142612776
N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
CID 155236525
(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone
CID 142612770
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065347
2-bromo-1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 134180010
N,N'-diamino-N-[2-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
CID 139403492
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554
1-[3,13-dimethyl-10-(propan-2-yloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145142734

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 142612952) is 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)/C=C\N)C3(C)CCC12.
What is the InChIKey of 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is JNISKQGKFZNVRT-YPKPFQOOSA-N. The full InChI is InChI=1S/C25H43N3O/c1-4-25-12-9-17(2)15-18(25)5-6-19-20-7-8-22(23(29)16-28(27)14-13-26)24(20,3)11-10-21(19)25/h13-14,17-22H,4-12,15-16,26-27H2,1-3H3/b14-13-.
What are the key properties of 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 401.64 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 142612952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).