N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide

C26H38N4O3 — CID 139668837

IUPACN-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=N/NC(=O)c3ncc[nH]3)CC[C@]12O
InChIInChI=1S/C26H38N4O3/c1-24-10-8-19(31)16-18(24)5-6-21-20(24)9-11-25(2)17(7-12-26(21,25)33)4-3-13-29-30-23(32)22-27-14-15-28-22/h3-4,13-15,17-21,31,33H,5-12,16H2,1-2H3,(H,27,28)(H,30,32)/b4-3+,29-13+/t17-,18+,19-,20-,21+,24-,25+,26-/m0/s1
InChIKeySNNPEPSBPKBOHS-AYOHDAJWSA-N
MW454.62 g/mol
LogP3.82
Rot. Bonds4

About N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide

N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide (PubChem CID 139668837) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide
PubChem CID139668837
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC NameN-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=N/NC(=O)c3ncc[nH]3)CC[C@]12O
InChIInChI=1S/C26H38N4O3/c1-24-10-8-19(31)16-18(24)5-6-21-20(24)9-11-25(2)17(7-12-26(21,25)33)4-3-13-29-30-23(32)22-27-14-15-28-22/h3-4,13-15,17-21,31,33H,5-12,16H2,1-2H3,(H,27,28)(H,30,32)/b4-3+,29-13+/t17-,18+,19-,20-,21+,24-,25+,26-/m0/s1
InChIKeySNNPEPSBPKBOHS-AYOHDAJWSA-N
XLogP3.82
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,3Z)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)prop-1-enyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70045195
[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]urea
CID 70688769
2-[(E)-[(2E,4E)-5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]penta-2,4-dienylidene]amino]-1,1-dimethylguanidine
CID 173249939
(8R,9R,10S,13R,14R)-17-[5-(hydroxyamino)penta-1,3-dienyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 173250501
(8R,9R,10S,13R,14R)-17-methanehydrazonoyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70048853
(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70045417
methyl N-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]carbamimidothioate
CID 176528017
1-(diaminomethylidene)-3-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]guanidine
CID 176524469
(3S,5R,10S,13R,14S,17S)-10,13-dimethyl-17-(3H-pyrrol-5-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 157478076
1-[[3-[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylprop-2-enylidene]amino]guanidine
CID 176547755
1-[(E)-[(E)-3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylprop-2-enylidene]amino]guanidine
CID 176547756
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(E)-3-(dimethylamino)propoxyiminomethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 10812101

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide (CID 139668837) is N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide is C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=N/NC(=O)c3ncc[nH]3)CC[C@]12O.
What is the InChIKey of N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide?
The InChIKey is SNNPEPSBPKBOHS-AYOHDAJWSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-24-10-8-19(31)16-18(24)5-6-21-20(24)9-11-25(2)17(7-12-26(21,25)33)4-3-13-29-30-23(32)22-27-14-15-28-22/h3-4,13-15,17-21,31,33H,5-12,16H2,1-2H3,(H,27,28)(H,30,32)/b4-3+,29-13+/t17-,18+,19-,20-,21+,24-,25+,26-/m0/s1.
What are the key properties of N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide?
N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 3.82, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enylidene]amino]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 139668837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).