[17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate

C54H81NO20 — CID 75076568

About [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate

[17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate (PubChem CID 75076568) has the molecular formula C54H81NO20 and a molecular weight of 1064.23 g/mol. Its IUPAC name is [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
• PubChem CID: 75076568
• Molecular Formula: C54H81NO20
• Molecular Weight: 1064.23 g/mol
• Exact Mass: 1063.54
• IUPAC Name: [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
• SMILES: COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)c3cccnc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1
• InChI: InChI=1S/C54H81NO20/c1-26(57)33-14-17-54(63)52(33,6)39(72-49(61)30-11-10-18-55-24-30)23-38-51(5)15-13-32(19-31(51)12-16-53(38,54)62)70-40-20-34(64-7)46(27(2)67-40)73-41-21-35(65-8)47(28(3)68-41)74-42-22-36(66-9)48(29(4)69-42)75-50-45(60)44(59)43(58)37(25-56)71-50/h10-12,18,24,27-29,32-48,50,56,58-60,62-63H,13-17,19-23,25H2,1-9H3
• InChIKey: FEZOREVQVGSRPW-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 279.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.23
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate?

The IUPAC name of [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate (CID 75076568) is [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate.

What is the SMILES notation for [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate?

The canonical SMILES for [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate is COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)c3cccnc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1.

What is the InChIKey of [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate?

The InChIKey is FEZOREVQVGSRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H81NO20/c1-26(57)33-14-17-54(63)52(33,6)39(72-49(61)30-11-10-18-55-24-30)23-38-51(5)15-13-32(19-31(51)12-16-53(38,54)62)70-40-20-34(64-7)46(27(2)67-40)73-41-21-35(65-8)47(28(3)68-41)74-42-22-36(66-9)48(29(4)69-42)75-50-45(60)44(59)43(58)37(25-56)71-50/h10-12,18,24,27-29,32-48,50,56,58-60,62-63H,13-17,19-23,25H2,1-9H3.

What are the key properties of [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate?

[17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate has a molecular weight of 1064.23 g/mol, XLogP of 2.41, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate is sourced from PubChem (CID 75076568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).