1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate

C36H45NO7 — CID 163093606

About 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate

1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate (PubChem CID 163093606) has the molecular formula C36H45NO7 and a molecular weight of 603.76 g/mol. Its IUPAC name is 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate
• PubChem CID: 163093606
• Molecular Formula: C36H45NO7
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.32
• IUPAC Name: 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate
• SMILES: CC(OC(=O)c1cccnc1)C1(O)CCC2(O)C3CCC4CC(O)CCC4(C)C3CC(OC(=O)C=Cc3ccccc3)C12C
• InChI: InChI=1S/C36H45NO7/c1-23(43-32(40)25-10-7-19-37-22-25)35(41)17-18-36(42)28-13-12-26-20-27(38)15-16-33(26,2)29(28)21-30(34(35,36)3)44-31(39)14-11-24-8-5-4-6-9-24/h4-11,14,19,22-23,26-30,38,41-42H,12-13,15-18,20-21H2,1-3H3
• InChIKey: XKKFXYDHGCVUET-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate?

The IUPAC name of 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate (CID 163093606) is 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate.

What is the SMILES notation for 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate?

The canonical SMILES for 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate is CC(OC(=O)c1cccnc1)C1(O)CCC2(O)C3CCC4CC(O)CCC4(C)C3CC(OC(=O)C=Cc3ccccc3)C12C.

What is the InChIKey of 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate?

The InChIKey is XKKFXYDHGCVUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO7/c1-23(43-32(40)25-10-7-19-37-22-25)35(41)17-18-36(42)28-13-12-26-20-27(38)15-16-33(26,2)29(28)21-30(34(35,36)3)44-31(39)14-11-24-8-5-4-6-9-24/h4-11,14,19,22-23,26-30,38,41-42H,12-13,15-18,20-21H2,1-3H3.

What are the key properties of 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate?

1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate has a molecular weight of 603.76 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,14,17-trihydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 163093606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).