[17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

C43H62O14 — CID 163105133

About [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

[17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 163105133) has the molecular formula C43H62O14 and a molecular weight of 802.96 g/mol. Its IUPAC name is [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

• Compound Name: [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• PubChem CID: 163105133
• Molecular Formula: C43H62O14
• Molecular Weight: 802.96 g/mol
• Exact Mass: 802.41
• IUPAC Name: [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES: COC1CC(OC2CCC3(C)C(=CCC4C3CC(OC(=O)c3ccccc3)C3(C)C(C(C)OC(C)=O)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C43H62O14/c1-22(52-24(3)45)28-15-17-43(50)29-13-12-26-18-27(14-16-41(26,4)30(29)19-33(42(28,43)5)56-39(49)25-10-8-7-9-11-25)54-34-20-31(51-6)38(23(2)53-34)57-40-37(48)36(47)35(46)32(21-44)55-40/h7-12,22-23,27-38,40,44,46-48,50H,13-21H2,1-6H3
• InChIKey: MYNYJQCOFLMCEM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 199.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.96
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
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 [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The IUPAC name of [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 163105133) is [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

What is the SMILES notation for [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The canonical SMILES for [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate is COC1CC(OC2CCC3(C)C(=CCC4C3CC(OC(=O)c3ccccc3)C3(C)C(C(C)OC(C)=O)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The InChIKey is MYNYJQCOFLMCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O14/c1-22(52-24(3)45)28-15-17-43(50)29-13-12-26-18-27(14-16-41(26,4)30(29)19-33(42(28,43)5)56-39(49)25-10-8-7-9-11-25)54-34-20-31(51-6)38(23(2)53-34)57-40-37(48)36(47)35(46)32(21-44)55-40/h7-12,22-23,27-38,40,44,46-48,50H,13-21H2,1-6H3.

What are the key properties of [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

[17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 802.96 g/mol, XLogP of 3.19, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(1-acetyloxyethyl)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 163105133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).