N-[[(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]pyridine-4-carboxamide

C29H37N3O6 — CID 6618436

IUPACN-[[(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]pyridine-4-carboxamide
SMILESCC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34C=NNC(=O)c3ccncc3)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C29H37N3O6/c1-26-8-3-22-23(29(26,37)11-5-21(26)19-14-24(34)38-16-19)4-10-28(36)15-20(33)2-9-27(22,28)17-31-32-25(35)18-6-12-30-13-7-18/h6-7,12-14,17,20-23,33,36-37H,2-5,8-11,15-16H2,1H3,(H,32,35)/t20-,21?,22+,23-,26?,27?,28?,29?/m1/s1
InChIKeyKOOLFLATVPVRQD-HEYXBXPZSA-N
MW523.63 g/mol
LogP2.51
Rot. Bonds4

About N-[[(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]pyridine-4-carboxamide

N-[[(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]pyridine-4-carboxamide (PubChem CID 6618436) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[[(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]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(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]pyridine-4-carboxamide
PubChem CID6618436
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC NameN-[[(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]pyridine-4-carboxamide
SMILESCC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34C=NNC(=O)c3ccncc3)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C29H37N3O6/c1-26-8-3-22-23(29(26,37)11-5-21(26)19-14-24(34)38-16-19)4-10-28(36)15-20(33)2-9-27(22,28)17-31-32-25(35)18-6-12-30-13-7-18/h6-7,12-14,17,20-23,33,36-37H,2-5,8-11,15-16H2,1H3,(H,32,35)/t20-,21?,22+,23-,26?,27?,28?,29?/m1/s1
InChIKeyKOOLFLATVPVRQD-HEYXBXPZSA-N
XLogP2.51
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[(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]pyridine-4-carboxamide with MolForge

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Related Compounds

4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-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]benzamide
CID 124904405
4-methoxy-N-[(Z)-[(3R,5R,8R,9S,10R,13R,14R,17S)-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]benzamide
CID 124904478
2-methyl-N-[[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]benzamide
CID 3940349
2-hydroxy-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-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]benzamide
CID 124904461
2-fluoro-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]benzamide
CID 45105775
3-bromo-N-[[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]benzamide
CID 3633123
[[(3S,5S,8R,9S,10R,13R,14S,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]urea
CID 71964010
2-chloro-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-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]benzamide
CID 124904435
2-methyl-N-[[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]furan-3-carboxamide
CID 4028659
N-[[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]quinoline-2-carboxamide
CID 75091936
N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-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]quinoline-2-carboxamide
CID 124904489
2,4-dichloro-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]benzamide
CID 45105792

Frequently Asked Questions

What is the IUPAC name of N-[[(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]pyridine-4-carboxamide?
The IUPAC name of N-[[(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]pyridine-4-carboxamide (CID 6618436) is N-[[(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]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(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]pyridine-4-carboxamide?
The canonical SMILES for N-[[(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]pyridine-4-carboxamide is CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34C=NNC(=O)c3ccncc3)C1(O)CCC2C1=CC(=O)OC1.
What is the InChIKey of N-[[(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]pyridine-4-carboxamide?
The InChIKey is KOOLFLATVPVRQD-HEYXBXPZSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-26-8-3-22-23(29(26,37)11-5-21(26)19-14-24(34)38-16-19)4-10-28(36)15-20(33)2-9-27(22,28)17-31-32-25(35)18-6-12-30-13-7-18/h6-7,12-14,17,20-23,33,36-37H,2-5,8-11,15-16H2,1H3,(H,32,35)/t20-,21?,22+,23-,26?,27?,28?,29?/m1/s1.
What are the key properties of N-[[(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]pyridine-4-carboxamide?
N-[[(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]pyridine-4-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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]pyridine-4-carboxamide is sourced from PubChem (CID 6618436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).