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

C29H38N2O7 — CID 4028659

IUPAC2-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
SMILESCc1occc1C(=O)NN=CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O
InChIInChI=1S/C29H38N2O7/c1-17-20(7-12-37-17)25(34)31-30-16-27-9-3-19(32)14-28(27,35)10-5-23-22(27)4-8-26(2)21(6-11-29(23,26)36)18-13-24(33)38-15-18/h7,12-13,16,19,21-23,32,35-36H,3-6,8-11,14-15H2,1-2H3,(H,31,34)
InChIKeyRTMPFFLJATUAAV-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.02
Rot. Bonds4

About 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

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 (PubChem CID 4028659) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID4028659
Molecular FormulaC29H38N2O7
Molecular Weight526.63 g/mol
Exact Mass526.27
IUPAC Name2-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
SMILESCc1occc1C(=O)NN=CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O
InChIInChI=1S/C29H38N2O7/c1-17-20(7-12-37-17)25(34)31-30-16-27-9-3-19(32)14-28(27,35)10-5-23-22(27)4-8-26(2)21(6-11-29(23,26)36)18-13-24(33)38-15-18/h7,12-13,16,19,21-23,32,35-36H,3-6,8-11,14-15H2,1-2H3,(H,31,34)
InChIKeyRTMPFFLJATUAAV-UHFFFAOYSA-N
XLogP3.02
TPSA141.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.02
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 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 with MolForge

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Related Compounds

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
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
2,4-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
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
[[(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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1occc1C(=O)NN=CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O.
What is the InChIKey of 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?
The InChIKey is RTMPFFLJATUAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7/c1-17-20(7-12-37-17)25(34)31-30-16-27-9-3-19(32)14-28(27,35)10-5-23-22(27)4-8-26(2)21(6-11-29(23,26)36)18-13-24(33)38-15-18/h7,12-13,16,19,21-23,32,35-36H,3-6,8-11,14-15H2,1-2H3,(H,31,34).
What are the key properties of 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?
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 has a molecular weight of 526.63 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4028659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).