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

C31H50O2 — CID 162907525

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

7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 162907525) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is 7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 162907525
• Molecular Formula: C31H50O2
• Molecular Weight: 454.74 g/mol
• Exact Mass: 454.38
• IUPAC Name: 7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(C)C=CCC(C)C1CCC2(C)C3C(OC)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C
• InChI: InChI=1S/C31H50O2/c1-20(2)11-10-12-21(3)22-15-16-31(8)27-25(33-9)19-24-23(13-14-26(32)28(24,4)5)29(27,6)17-18-30(22,31)7/h10-11,19,21-23,25-27,32H,1,12-18H2,2-9H3
• InChIKey: ONNBZMBJXFOFOY-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.74
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 162907525) is 7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for 7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(C)C=CCC(C)C1CCC2(C)C3C(OC)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C.

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

The InChIKey is ONNBZMBJXFOFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O2/c1-20(2)11-10-12-21(3)22-15-16-31(8)27-25(33-9)19-24-23(13-14-26(32)28(24,4)5)29(27,6)17-18-30(22,31)7/h10-11,19,21-23,25-27,32H,1,12-18H2,2-9H3.

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

7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 454.74 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 162907525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).