[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate

C37H46O13 — CID 24805307

About [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate

[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate (PubChem CID 24805307) has the molecular formula C37H46O13 and a molecular weight of 698.76 g/mol. Its IUPAC name is [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate
• PubChem CID: 24805307
• Molecular Formula: C37H46O13
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.29
• IUPAC Name: [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@@H]2C[C@H](OC(C)=O)C[C@@]3(O)CC[C@@H]4[C@H]([C@H](OC(C)=O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]23COC(C)=O)cc1
• InChI: InChI=1S/C37H46O13/c1-20(38)47-19-36-30(50-33(42)23-6-8-25(45-5)9-7-23)15-26(48-21(2)39)16-35(36,43)12-10-28-32(36)29(49-22(3)40)17-34(4)27(11-13-37(28,34)44)24-14-31(41)46-18-24/h6-9,14,26-30,32,43-44H,10-13,15-19H2,1-5H3/t26-,27+,28+,29+,30+,32+,34+,35-,36+,37-/m0/s1
• InChIKey: CLSRYUVGBBDVRB-KRJBWGECSA-N
• XLogP: 3.22
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate?

The IUPAC name of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate (CID 24805307) is [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate.

What is the SMILES notation for [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate?

The canonical SMILES for [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2C[C@H](OC(C)=O)C[C@@]3(O)CC[C@@H]4[C@H]([C@H](OC(C)=O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]23COC(C)=O)cc1.

What is the InChIKey of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate?

The InChIKey is CLSRYUVGBBDVRB-KRJBWGECSA-N. The full InChI is InChI=1S/C37H46O13/c1-20(38)47-19-36-30(50-33(42)23-6-8-25(45-5)9-7-23)15-26(48-21(2)39)16-35(36,43)12-10-28-32(36)29(49-22(3)40)17-34(4)27(11-13-37(28,34)44)24-14-31(41)46-18-24/h6-9,14,26-30,32,43-44H,10-13,15-19H2,1-5H3/t26-,27+,28+,29+,30+,32+,34+,35-,36+,37-/m0/s1.

What are the key properties of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate?

[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate has a molecular weight of 698.76 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate is sourced from PubChem (CID 24805307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).