3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

C30H48O4 — CID 74941923

About 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (PubChem CID 74941923) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
• PubChem CID: 74941923
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
• SMILES: CC(CCCC(C)(C)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C(=O)O)C3=CCC12C
• InChI: InChI=1S/C30H48O4/c1-19(9-8-15-26(2,3)34)20-12-17-29(6)22-10-11-23-27(4,21(22)13-18-28(20,29)5)16-14-24(31)30(23,7)25(32)33/h10,13,19-20,23-24,31,34H,8-9,11-12,14-18H2,1-7H3,(H,32,33)
• InChIKey: ZOBCPMSSZRVGKY-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The IUPAC name of 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (CID 74941923) is 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

What is the SMILES notation for 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The canonical SMILES for 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is CC(CCCC(C)(C)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C(=O)O)C3=CCC12C.

What is the InChIKey of 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The InChIKey is ZOBCPMSSZRVGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4/c1-19(9-8-15-26(2,3)34)20-12-17-29(6)22-10-11-23-27(4,21(22)13-18-28(20,29)5)16-14-24(31)30(23,7)25(32)33/h10,13,19-20,23-24,31,34H,8-9,11-12,14-18H2,1-7H3,(H,32,33).

What are the key properties of 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid has a molecular weight of 472.71 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is sourced from PubChem (CID 74941923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).