4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C32H54O — CID 162818514

About 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 162818514) has the molecular formula C32H54O and a molecular weight of 454.78 g/mol. Its IUPAC name is 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 162818514
• Molecular Formula: C32H54O
• Molecular Weight: 454.78 g/mol
• Exact Mass: 454.42
• IUPAC Name: 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC=C(CCC(C)C1CC(C)C2(C)C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C32H54O/c1-10-24(20(2)3)12-11-21(4)28-19-22(5)32(9)27-14-13-25-23(6)29(33)16-17-30(25,7)26(27)15-18-31(28,32)8/h10,14,20-23,25-26,28-29,33H,11-13,15-19H2,1-9H3
• InChIKey: MHNJBCPXLRYFRC-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.78
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 162818514) is 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC=C(CCC(C)C1CC(C)C2(C)C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is MHNJBCPXLRYFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O/c1-10-24(20(2)3)12-11-21(4)28-19-22(5)32(9)27-14-13-25-23(6)29(33)16-17-30(25,7)26(27)15-18-31(28,32)8/h10,14,20-23,25-26,28-29,33H,11-13,15-19H2,1-9H3.

What are the key properties of 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 454.78 g/mol, XLogP of 8.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,10,13,14,15-pentamethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 162818514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).