17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one

C30H50O5 — CID 162865348

About 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one

17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one (PubChem CID 162865348) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one.

Molecular Properties

• Compound Name: 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one
• PubChem CID: 162865348
• Molecular Formula: C30H50O5
• Molecular Weight: 490.73 g/mol
• Exact Mass: 490.37
• IUPAC Name: 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one
• SMILES: CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(=O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3
• InChI: InChI=1S/C30H50O5/c1-17(9-12-23(32)27(4,5)35)18-13-14-29(7)19-10-11-22-26(2,3)25(34)21(31)16-28(22,6)20(19)15-24(33)30(18,29)8/h17-18,21-23,25,31-32,34-35H,9-16H2,1-8H3
• InChIKey: DHYNMMKCYKLJKR-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.73
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one?

The IUPAC name of 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one (CID 162865348) is 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one.

What is the SMILES notation for 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one?

The canonical SMILES for 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one is CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(=O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3.

What is the InChIKey of 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one?

The InChIKey is DHYNMMKCYKLJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O5/c1-17(9-12-23(32)27(4,5)35)18-13-14-29(7)19-10-11-22-26(2,3)25(34)21(31)16-28(22,6)20(19)15-24(33)30(18,29)8/h17-18,21-23,25,31-32,34-35H,9-16H2,1-8H3.

What are the key properties of 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one?

17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one has a molecular weight of 490.73 g/mol, XLogP of 4.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 162865348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).