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

C30H36Cl2N2O6 — CID 45105792

IUPAC2,4-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
SMILESCC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccc(Cl)cc3Cl)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C30H36Cl2N2O6/c1-27-8-5-22-23(30(27,39)11-7-21(27)17-12-25(36)40-15-17)6-10-29(38)14-19(35)4-9-28(22,29)16-33-34-26(37)20-3-2-18(31)13-24(20)32/h2-3,12-13,16,19,21-23,35,38-39H,4-11,14-15H2,1H3,(H,34,37)/b33-16+/t19-,21?,22+,23-,27?,28?,29?,30?/m1/s1
InChIKeyKDFKXUMHLQPUHU-CDOFPHAKSA-N
MW591.53 g/mol
LogP4.42
Rot. Bonds4

About 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

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 (PubChem CID 45105792) has the molecular formula C30H36Cl2N2O6 and a molecular weight of 591.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID45105792
Molecular FormulaC30H36Cl2N2O6
Molecular Weight591.53 g/mol
Exact Mass590.20
IUPAC Name2,4-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
SMILESCC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccc(Cl)cc3Cl)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C30H36Cl2N2O6/c1-27-8-5-22-23(30(27,39)11-7-21(27)17-12-25(36)40-15-17)6-10-29(38)14-19(35)4-9-28(22,29)16-33-34-26(37)20-3-2-18(31)13-24(20)32/h2-3,12-13,16,19,21-23,35,38-39H,4-11,14-15H2,1H3,(H,34,37)/b33-16+/t19-,21?,22+,23-,27?,28?,29?,30?/m1/s1
InChIKeyKDFKXUMHLQPUHU-CDOFPHAKSA-N
XLogP4.42
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.53
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccc(Cl)cc3Cl)C1(O)CCC2C1=CC(=O)OC1.
What is the InChIKey of 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?
The InChIKey is KDFKXUMHLQPUHU-CDOFPHAKSA-N. The full InChI is InChI=1S/C30H36Cl2N2O6/c1-27-8-5-22-23(30(27,39)11-7-21(27)17-12-25(36)40-15-17)6-10-29(38)14-19(35)4-9-28(22,29)16-33-34-26(37)20-3-2-18(31)13-24(20)32/h2-3,12-13,16,19,21-23,35,38-39H,4-11,14-15H2,1H3,(H,34,37)/b33-16+/t19-,21?,22+,23-,27?,28?,29?,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 591.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45105792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).