[2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

C46H66O14 — CID 129225065

About [2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

[2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 129225065) has the molecular formula C46H66O14 and a molecular weight of 843.02 g/mol. Its IUPAC name is [2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 129225065
• Molecular Formula: C46H66O14
• Molecular Weight: 843.02 g/mol
• Exact Mass: 842.45
• IUPAC Name: [2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OC2C(OC3CCOC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@@H]5[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3OC(C)=O)OCC(O)C2O)cc1
• InChI: InChI=1S/C46H66O14/c1-24(2)7-16-35(49)25(3)46(53)34-15-14-33-31(13-10-28-21-29(48)17-19-45(28,33)5)32(34)22-38(46)59-43-40(57-26(4)47)37(18-20-55-43)58-44-41(39(51)36(50)23-56-44)60-42(52)27-8-11-30(54-6)12-9-27/h8-12,24-25,29,31-34,36-41,43-44,48,50-51,53H,7,13-23H2,1-6H3/t25-,29+,31+,32+,33+,34+,36?,37?,38+,39?,40?,41?,43?,44?,45+,46+/m1/s1
• InChIKey: NAXYDCLKOIKMJS-HWTVTBHPSA-N
• XLogP: 4.66
• TPSA: 196.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.02
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (CID 129225065) is [2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

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

The canonical SMILES for [2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2C(OC3CCOC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@@H]5[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3OC(C)=O)OCC(O)C2O)cc1.

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

The InChIKey is NAXYDCLKOIKMJS-HWTVTBHPSA-N. The full InChI is InChI=1S/C46H66O14/c1-24(2)7-16-35(49)25(3)46(53)34-15-14-33-31(13-10-28-21-29(48)17-19-45(28,33)5)32(34)22-38(46)59-43-40(57-26(4)47)37(18-20-55-43)58-44-41(39(51)36(50)23-56-44)60-42(52)27-8-11-30(54-6)12-9-27/h8-12,24-25,29,31-34,36-41,43-44,48,50-51,53H,7,13-23H2,1-6H3/t25-,29+,31+,32+,33+,34+,36?,37?,38+,39?,40?,41?,43?,44?,45+,46+/m1/s1.

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

[2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 843.02 g/mol, XLogP of 4.66, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 129225065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).