5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide

C34H41N5O7 — CID 46368895

IUPAC5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide
SMILESCC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3nc[nH]c3C(=O)Nc3ccccc3)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C34H41N5O7/c1-31-11-8-24-25(34(31,45)14-10-23(31)20-15-26(41)46-17-20)9-13-33(44)16-22(40)7-12-32(24,33)18-37-39-30(43)28-27(35-19-36-28)29(42)38-21-5-3-2-4-6-21/h2-6,15,18-19,22-25,40,44-45H,7-14,16-17H2,1H3,(H,35,36)(H,38,42)(H,39,43)/b37-18+/t22-,23?,24+,25-,31?,32?,33?,34?/m1/s1
InChIKeyZOZQNWWRCFJXPR-WYYQWSPPSA-N
MW631.73 g/mol
LogP3.09
Rot. Bonds6

About 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide

5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide (PubChem CID 46368895) has the molecular formula C34H41N5O7 and a molecular weight of 631.73 g/mol. Its IUPAC name is 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide
PubChem CID46368895
Molecular FormulaC34H41N5O7
Molecular Weight631.73 g/mol
Exact Mass631.30
IUPAC Name5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide
SMILESCC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3nc[nH]c3C(=O)Nc3ccccc3)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C34H41N5O7/c1-31-11-8-24-25(34(31,45)14-10-23(31)20-15-26(41)46-17-20)9-13-33(44)16-22(40)7-12-32(24,33)18-37-39-30(43)28-27(35-19-36-28)29(42)38-21-5-3-2-4-6-21/h2-6,15,18-19,22-25,40,44-45H,7-14,16-17H2,1H3,(H,35,36)(H,38,42)(H,39,43)/b37-18+/t22-,23?,24+,25-,31?,32?,33?,34?/m1/s1
InChIKeyZOZQNWWRCFJXPR-WYYQWSPPSA-N
XLogP3.09
TPSA186.23 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 53.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide (CID 46368895) is 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide is CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3nc[nH]c3C(=O)Nc3ccccc3)C1(O)CCC2C1=CC(=O)OC1.
What is the InChIKey of 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is ZOZQNWWRCFJXPR-WYYQWSPPSA-N. The full InChI is InChI=1S/C34H41N5O7/c1-31-11-8-24-25(34(31,45)14-10-23(31)20-15-26(41)46-17-20)9-13-33(44)16-22(40)7-12-32(24,33)18-37-39-30(43)28-27(35-19-36-28)29(42)38-21-5-3-2-4-6-21/h2-6,15,18-19,22-25,40,44-45H,7-14,16-17H2,1H3,(H,35,36)(H,38,42)(H,39,43)/b37-18+/t22-,23?,24+,25-,31?,32?,33?,34?/m1/s1.
What are the key properties of 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide?
5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 631.73 g/mol, XLogP of 3.09, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-phenyl-4-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 46368895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).