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

C33H39N3O6 — CID 124904489

IUPACN-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3ccc4ccccc4n3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1
InChIInChI=1S/C33H39N3O6/c1-30-12-9-24-25(33(30,41)15-11-23(30)21-16-28(38)42-18-21)10-14-32(40)17-22(37)8-13-31(24,32)19-34-36-29(39)27-7-6-20-4-2-3-5-26(20)35-27/h2-7,16,19,22-25,37,40-41H,8-15,17-18H2,1H3,(H,36,39)/b34-19-/t22-,23+,24+,25-,30-,31+,32+,33-/m1/s1
InChIKeyXFMJRLJCUHDBBO-GXGMZJGKSA-N
MW573.69 g/mol
LogP3.66
Rot. Bonds4

About 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

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 (PubChem CID 124904489) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID124904489
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC NameN-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3ccc4ccccc4n3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1
InChIInChI=1S/C33H39N3O6/c1-30-12-9-24-25(33(30,41)15-11-23(30)21-16-28(38)42-18-21)10-14-32(40)17-22(37)8-13-31(24,32)19-34-36-29(39)27-7-6-20-4-2-3-5-26(20)35-27/h2-7,16,19,22-25,37,40-41H,8-15,17-18H2,1H3,(H,36,39)/b34-19-/t22-,23+,24+,25-,30-,31+,32+,33-/m1/s1
InChIKeyXFMJRLJCUHDBBO-GXGMZJGKSA-N
XLogP3.66
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 53.66
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-[(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 with MolForge

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Related Compounds

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
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-chloro-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]benzamide
CID 6618447
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-phenyl-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]quinoline-4-carboxamide
CID 71835676
[[(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
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
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
2-nitro-N-[(Z)-[(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]benzamide
CID 93473097
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
3-phenyl-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]propanamide
CID 124904427
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-[(Z)-(2-hydroxyethylhydrazinylidene)methyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 40823977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3ccc4ccccc4n3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1.
What is the InChIKey of 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?
The InChIKey is XFMJRLJCUHDBBO-GXGMZJGKSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-30-12-9-24-25(33(30,41)15-11-23(30)21-16-28(38)42-18-21)10-14-32(40)17-22(37)8-13-31(24,32)19-34-36-29(39)27-7-6-20-4-2-3-5-26(20)35-27/h2-7,16,19,22-25,37,40-41H,8-15,17-18H2,1H3,(H,36,39)/b34-19-/t22-,23+,24+,25-,30-,31+,32+,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 573.69 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124904489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).