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

C30H50O2 — CID 20980836

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

17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 20980836) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 20980836
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(C)C(O)CCC(=C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C30H50O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h21-26,31-32H,1,3,9-18H2,2,4-8H3
• InChIKey: VMMMCHSSZOVGOA-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
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)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 20980836) is 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for 17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(C)C(O)CCC(=C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3CCC12C.

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

The InChIKey is VMMMCHSSZOVGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h21-26,31-32H,1,3,9-18H2,2,4-8H3.

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

17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 442.73 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 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)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 20980836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).