17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C28H44O3 — CID 86083373

About 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 86083373) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 86083373
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)C(C)C=CC(C)C1CCC2C3(O)C=CC4(O)CC(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,15-16,18-20,22-24,30-31H,9-14,17H2,1-6H3
• InChIKey: ZDZNDZBTNXXUSC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 86083373) is 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)C(C)C=CC(C)C1CCC2C3(O)C=CC4(O)CC(=O)CCC4(C)C3CCC12C.

What is the InChIKey of 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is ZDZNDZBTNXXUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,15-16,18-20,22-24,30-31H,9-14,17H2,1-6H3.

What are the key properties of 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 428.66 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dimethylhept-3-en-2-yl)-5,8-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 86083373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).