5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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

C33H40N6O7 — CID 99570115

IUPAC5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3nc[nH]c3C(=O)Nc3ccccn3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C33H40N6O7/c1-30-9-6-22-23(33(30,45)12-8-21(30)19-14-25(41)46-16-19)7-11-32(44)15-20(40)5-10-31(22,32)17-37-39-29(43)27-26(35-18-36-27)28(42)38-24-4-2-3-13-34-24/h2-4,13-14,17-18,20-23,40,44-45H,5-12,15-16H2,1H3,(H,35,36)(H,39,43)(H,34,38,42)/b37-17+/t20-,21-,22+,23-,30-,31+,32-,33-/m1/s1
InChIKeyPGHPOWXGDRKIQP-ZKQCRLOSSA-N
MW632.72 g/mol
LogP2.49
Rot. Bonds6

About 5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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 99570115) has the molecular formula C33H40N6O7 and a molecular weight of 632.72 g/mol. Its IUPAC name is 5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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 CID99570115
Molecular FormulaC33H40N6O7
Molecular Weight632.72 g/mol
Exact Mass632.30
IUPAC Name5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3nc[nH]c3C(=O)Nc3ccccn3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C33H40N6O7/c1-30-9-6-22-23(33(30,45)12-8-21(30)19-14-25(41)46-16-19)7-11-32(44)15-20(40)5-10-31(22,32)17-37-39-29(43)27-26(35-18-36-27)28(42)38-24-4-2-3-13-34-24/h2-4,13-14,17-18,20-23,40,44-45H,5-12,15-16H2,1H3,(H,35,36)(H,39,43)(H,34,38,42)/b37-17+/t20-,21-,22+,23-,30-,31+,32-,33-/m1/s1
InChIKeyPGHPOWXGDRKIQP-ZKQCRLOSSA-N
XLogP2.49
TPSA199.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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 99570115) is 5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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 C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)c3nc[nH]c3C(=O)Nc3ccccn3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1.
What is the InChIKey of 5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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 PGHPOWXGDRKIQP-ZKQCRLOSSA-N. The full InChI is InChI=1S/C33H40N6O7/c1-30-9-6-22-23(33(30,45)12-8-21(30)19-14-25(41)46-16-19)7-11-32(44)15-20(40)5-10-31(22,32)17-37-39-29(43)27-26(35-18-36-27)28(42)38-24-4-2-3-13-34-24/h2-4,13-14,17-18,20-23,40,44-45H,5-12,15-16H2,1H3,(H,35,36)(H,39,43)(H,34,38,42)/b37-17+/t20-,21-,22+,23-,30-,31+,32-,33-/m1/s1.
What are the key properties of 5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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 632.72 g/mol, XLogP of 2.49, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-pyridin-2-yl-4-N-[(E)-[(3R,5R,8R,9S,10R,13R,14R,17R)-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 99570115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).