3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate

C29H45O3- — CID 74427964

About 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate

3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate (PubChem CID 74427964) has the molecular formula C29H45O3- and a molecular weight of 441.68 g/mol. Its IUPAC name is 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate.

Molecular Properties

• Compound Name: 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
• PubChem CID: 74427964
• Molecular Formula: C29H45O3-
• Molecular Weight: 441.68 g/mol
• Exact Mass: 441.34
• IUPAC Name: 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
• SMILES: CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C)(C(=O)[O-])C1CC3
• InChI: InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1
• InChIKey: MYWAIWDQTCHPTH-UHFFFAOYSA-M
• XLogP: 5.82
• TPSA: 60.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?

The IUPAC name of 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate (CID 74427964) is 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate.

What is the SMILES notation for 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?

The canonical SMILES for 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate is CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C)(C(=O)[O-])C1CC3.

What is the InChIKey of 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?

The InChIKey is MYWAIWDQTCHPTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1.

What are the key properties of 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?

3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate has a molecular weight of 441.68 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate is sourced from PubChem (CID 74427964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).