17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C30H48O2 — CID 73082657

About 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 73082657) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 73082657
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(C)C(O)CCC(=C)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C30H48O2/c1-19(2)23(31)11-9-20(3)21-13-17-29(7)22(21)10-12-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-25,31H,1,3,9-18H2,2,4-8H3
• InChIKey: FWVMDBXDZDSDKH-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.71
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 73082657) is 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=C(C)C(O)CCC(=C)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C.

What is the InChIKey of 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is FWVMDBXDZDSDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-19(2)23(31)11-9-20(3)21-13-17-29(7)22(21)10-12-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-25,31H,1,3,9-18H2,2,4-8H3.

What are the key properties of 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 440.71 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 73082657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).