[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate

C38H60O6 — CID 10651415

About [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate

[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate (PubChem CID 10651415) has the molecular formula C38H60O6 and a molecular weight of 612.89 g/mol. Its IUPAC name is [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate
• PubChem CID: 10651415
• Molecular Formula: C38H60O6
• Molecular Weight: 612.89 g/mol
• Exact Mass: 612.44
• IUPAC Name: [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O
• InChI: InChI=1S/C38H60O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27(39)44-35-29-30(33(42)32(41)28(26(2)3)31(29)40)38(6)25-22-24-37(4,5)36(38)34(35)43/h14-15,26,34-36,40,43H,7-13,16-25H2,1-6H3/b15-14-/t34-,35+,36+,38-/m1/s1
• InChIKey: SOLFAKOYTIIDLN-IILWFNPKSA-N
• XLogP: 9.06
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.89
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate (CID 10651415) is [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O.

What is the InChIKey of [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate?

The InChIKey is SOLFAKOYTIIDLN-IILWFNPKSA-N. The full InChI is InChI=1S/C38H60O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27(39)44-35-29-30(33(42)32(41)28(26(2)3)31(29)40)38(6)25-22-24-37(4,5)36(38)34(35)43/h14-15,26,34-36,40,43H,7-13,16-25H2,1-6H3/b15-14-/t34-,35+,36+,38-/m1/s1.

What are the key properties of [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate?

[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate has a molecular weight of 612.89 g/mol, XLogP of 9.06, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 10651415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).