N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

C36H45NO6 — CID 127252698

About N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (PubChem CID 127252698) has the molecular formula C36H45NO6 and a molecular weight of 587.76 g/mol. Its IUPAC name is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
• PubChem CID: 127252698
• Molecular Formula: C36H45NO6
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.32
• IUPAC Name: N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
• SMILES: COc1cc(C(CC(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c2oc(C)cc(=O)c2O)ccc1O
• InChI: InChI=1S/C36H45NO6/c1-21(2)23-8-11-27-25(17-23)10-13-31-35(4,14-7-15-36(27,31)5)20-37-32(40)19-26(24-9-12-28(38)30(18-24)42-6)34-33(41)29(39)16-22(3)43-34/h8-9,11-12,16-18,21,26,31,38,41H,7,10,13-15,19-20H2,1-6H3,(H,37,40)
• InChIKey: IXFPQPPKHPJERB-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?

The IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (CID 127252698) is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.

What is the SMILES notation for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?

The canonical SMILES for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is COc1cc(C(CC(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c2oc(C)cc(=O)c2O)ccc1O.

What is the InChIKey of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?

The InChIKey is IXFPQPPKHPJERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO6/c1-21(2)23-8-11-27-25(17-23)10-13-31-35(4,14-7-15-36(27,31)5)20-37-32(40)19-26(24-9-12-28(38)30(18-24)42-6)34-33(41)29(39)16-22(3)43-34/h8-9,11-12,16-18,21,26,31,38,41H,7,10,13-15,19-20H2,1-6H3,(H,37,40).

What are the key properties of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide has a molecular weight of 587.76 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is sourced from PubChem (CID 127252698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).