[(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate

C58H86O6 — CID 151622472

About [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate

[(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate (PubChem CID 151622472) has the molecular formula C58H86O6 and a molecular weight of 879.32 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate
• PubChem CID: 151622472
• Molecular Formula: C58H86O6
• Molecular Weight: 879.32 g/mol
• Exact Mass: 878.64
• IUPAC Name: [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate
• SMILES: CCCCCCCCCCC(=O)OC1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CCCCCCCCCCC5CC(O)[C@@]6(C)CC[C@@H]7c8ccc(O)cc8CC[C@H]7[C@H]56)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C58H86O6/c1-4-5-6-7-8-12-16-19-22-55(62)64-53-32-31-51-49-27-23-41-38-44(26-30-46(41)47(49)33-35-57(51,53)2)63-54(61)21-18-15-13-10-9-11-14-17-20-42-39-52(60)58(3)36-34-48-45-29-25-43(59)37-40(45)24-28-50(48)56(42)58/h25-26,29-30,37-38,42,47-53,56,59-60H,4-24,27-28,31-36,39H2,1-3H3/t42?,47-,48-,49-,50-,51+,52?,53?,56+,57+,58-/m1/s1
• InChIKey: QOULVMBMJWKJIZ-XLMCXJSSSA-N
• XLogP: 14.64
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.32
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate?

The IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate (CID 151622472) is [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate.

What is the SMILES notation for [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate?

The canonical SMILES for [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate is CCCCCCCCCCC(=O)OC1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CCCCCCCCCCC5CC(O)[C@@]6(C)CC[C@@H]7c8ccc(O)cc8CC[C@H]7[C@H]56)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate?

The InChIKey is QOULVMBMJWKJIZ-XLMCXJSSSA-N. The full InChI is InChI=1S/C58H86O6/c1-4-5-6-7-8-12-16-19-22-55(62)64-53-32-31-51-49-27-23-41-38-44(26-30-46(41)47(49)33-35-57(51,53)2)63-54(61)21-18-15-13-10-9-11-14-17-20-42-39-52(60)58(3)36-34-48-45-29-25-43(59)37-40(45)24-28-50(48)56(42)58/h25-26,29-30,37-38,42,47-53,56,59-60H,4-24,27-28,31-36,39H2,1-3H3/t42?,47-,48-,49-,50-,51+,52?,53?,56+,57+,58-/m1/s1.

What are the key properties of [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate?

[(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate has a molecular weight of 879.32 g/mol, XLogP of 14.64, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate is sourced from PubChem (CID 151622472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).