3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one

C31H50O3 — CID 163041010

About 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one

3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one (PubChem CID 163041010) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one
• PubChem CID: 163041010
• Molecular Formula: C31H50O3
• Molecular Weight: 470.74 g/mol
• Exact Mass: 470.38
• IUPAC Name: 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one
• SMILES: CC(C)C1(C)CCC(C2CCC3(C)C4CCC5C(C)(CC(=O)C(O)C5(C)C)C4=CCC23C)CO1
• InChI: InChI=1S/C31H50O3/c1-19(2)31(8)16-11-20(18-34-31)21-12-14-30(7)23-9-10-25-27(3,4)26(33)24(32)17-28(25,5)22(23)13-15-29(21,30)6/h13,19-21,23,25-26,33H,9-12,14-18H2,1-8H3
• InChIKey: NKEFZISGPJXYPB-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.74
LogP ≤ 5	6.97
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-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one?

The IUPAC name of 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one (CID 163041010) is 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one.

What is the SMILES notation for 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one?

The canonical SMILES for 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one is CC(C)C1(C)CCC(C2CCC3(C)C4CCC5C(C)(CC(=O)C(O)C5(C)C)C4=CCC23C)CO1.

What is the InChIKey of 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one?

The InChIKey is NKEFZISGPJXYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-19(2)31(8)16-11-20(18-34-31)21-12-14-30(7)23-9-10-25-27(3,4)26(33)24(32)17-28(25,5)22(23)13-15-29(21,30)6/h13,19-21,23,25-26,33H,9-12,14-18H2,1-8H3.

What are the key properties of 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one?

3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one has a molecular weight of 470.74 g/mol, XLogP of 6.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one is sourced from PubChem (CID 163041010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).