2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C30H49N3O3 — CID 174117692

IUPAC2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@@]1(O)CC[C@@]2(CO)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CN(N)/C5=C(\N)C/C=C\CCC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H49N3O3/c1-28(36)15-16-30(19-34)20(17-28)9-10-21-22-11-12-24(29(22,2)14-13-23(21)30)27(35)18-33(32)26-8-6-4-3-5-7-25(26)31/h3,5,20-24,34,36H,4,6-19,31-32H2,1-2H3/b5-3-,26-25-/t20-,21-,22-,23-,24+,28+,29-,30+/m0/s1
InChIKeyFMWWCQIJQPVSQI-QETPAONZSA-N
MW499.74 g/mol
LogP4.41
Rot. Bonds5

About 2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 174117692) has the molecular formula C30H49N3O3 and a molecular weight of 499.74 g/mol. Its IUPAC name is 2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID174117692
Molecular FormulaC30H49N3O3
Molecular Weight499.74 g/mol
Exact Mass499.38
IUPAC Name2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@@]1(O)CC[C@@]2(CO)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CN(N)/C5=C(\N)C/C=C\CCC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H49N3O3/c1-28(36)15-16-30(19-34)20(17-28)9-10-21-22-11-12-24(29(22,2)14-13-23(21)30)27(35)18-33(32)26-8-6-4-3-5-7-25(26)31/h3,5,20-24,34,36H,4,6-19,31-32H2,1-2H3/b5-3-,26-25-/t20-,21-,22-,23-,24+,28+,29-,30+/m0/s1
InChIKeyFMWWCQIJQPVSQI-QETPAONZSA-N
XLogP4.41
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.74
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone
CID 144797538
N'-[amino-[2-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 155236514
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(N-methylanilino)ethanone
CID 134175054
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-hydroxy-1-[(3R,5S,9S,14S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251779
2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156626717
2-bromo-1-[(3R,5S,8S,9S,10R,13S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 144797541
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
1-[(3R,5R,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]-2-phenylethanone
CID 166762989
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
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 122471545
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 134237688

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-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-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 174117692) is 2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-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-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-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-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is C[C@@]1(O)CC[C@@]2(CO)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CN(N)/C5=C(\N)C/C=C\CCC5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is FMWWCQIJQPVSQI-QETPAONZSA-N. The full InChI is InChI=1S/C30H49N3O3/c1-28(36)15-16-30(19-34)20(17-28)9-10-21-22-11-12-24(29(22,2)14-13-23(21)30)27(35)18-33(32)26-8-6-4-3-5-7-25(26)31/h3,5,20-24,34,36H,4,6-19,31-32H2,1-2H3/b5-3-,26-25-/t20-,21-,22-,23-,24+,28+,29-,30+/m0/s1.
What are the key properties of 2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-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 499.74 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-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 174117692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).