2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C30H45N3O2S — CID 163826252

IUPAC2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=Nc1cc(SC)ccc1N(N)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CCC12C
InChIInChI=1S/C30H45N3O2S/c1-28(35)14-15-29(2)19(17-28)6-8-21-22-9-10-24(30(22,3)13-12-23(21)29)27(34)18-33(31)26-11-7-20(36-5)16-25(26)32-4/h7,11,16,19,21-24,35H,4,6,8-10,12-15,17-18,31H2,1-3,5H3/t19-,21-,22-,23-,24+,28+,29-,30?/m0/s1
InChIKeyNZSYIECRWSZTOG-JRZBVURZSA-N
MW511.78 g/mol
LogP6.40
Rot. Bonds6

About 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 163826252) has the molecular formula C30H45N3O2S and a molecular weight of 511.78 g/mol. Its IUPAC name is 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID163826252
Molecular FormulaC30H45N3O2S
Molecular Weight511.78 g/mol
Exact Mass511.32
IUPAC Name2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=Nc1cc(SC)ccc1N(N)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CCC12C
InChIInChI=1S/C30H45N3O2S/c1-28(35)14-15-29(2)19(17-28)6-8-21-22-9-10-24(30(22,3)13-12-23(21)29)27(34)18-33(31)26-11-7-20(36-5)16-25(26)32-4/h7,11,16,19,21-24,35H,4,6,8-10,12-15,17-18,31H2,1-3,5H3/t19-,21-,22-,23-,24+,28+,29-,30?/m0/s1
InChIKeyNZSYIECRWSZTOG-JRZBVURZSA-N
XLogP6.40
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
2-[amino-[(Z)-(4-fluoro-6-methylcyclohexa-2,4-dien-1-ylidene)methyl]amino]-1-[(3R,5R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 160810818
2-(N,2-diamino-3,4-difluoroanilino)-1-[(13S)-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 166762980
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 121291942
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
CID 70249446
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 170200260
2-(4-acetyltriazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130354357
2-[4-(aminomethyl)pyrazol-1-yl]-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130358651
2-(6-fluoroindazol-1-yl)-1-[(3R,5R,8R,9S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 145065285
2-(5-fluorobenzotriazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 121291893

Frequently Asked Questions

What is the IUPAC name of 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 163826252) is 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is C=Nc1cc(SC)ccc1N(N)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CCC12C.
What is the InChIKey of 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is NZSYIECRWSZTOG-JRZBVURZSA-N. The full InChI is InChI=1S/C30H45N3O2S/c1-28(35)14-15-29(2)19(17-28)6-8-21-22-9-10-24(30(22,3)13-12-23(21)29)27(34)18-33(31)26-11-7-20(36-5)16-25(26)32-4/h7,11,16,19,21-24,35H,4,6,8-10,12-15,17-18,31H2,1-3,5H3/t19-,21-,22-,23-,24+,28+,29-,30?/m0/s1.
What are the key properties of 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 511.78 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-amino-2-(methylideneamino)-4-methylsulfanylanilino]-1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 163826252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).