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

C51H81NO22 — CID 74941505

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

[17-acetyl-3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methylpyrrolidine-2-carboxylate (PubChem CID 74941505) has the molecular formula C51H81NO22 and a molecular weight of 1060.19 g/mol. Its IUPAC name is [17-acetyl-3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [17-acetyl-3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methylpyrrolidine-2-carboxylate
• PubChem CID: 74941505
• Molecular Formula: C51H81NO22
• Molecular Weight: 1060.19 g/mol
• Exact Mass: 1059.53
• IUPAC Name: [17-acetyl-3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methylpyrrolidine-2-carboxylate
• SMILES: COC1(C(=O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C(C)=O)CC(C)CN1
• InChI: InChI=1S/C51H81NO22/c1-20-16-51(65-7,52-17-20)48(64)71-30-15-28-26-9-8-24-14-25(10-12-49(24,5)27(26)11-13-50(28,6)32(30)21(2)54)69-47-43(74-45-39(62)36(59)33(56)22(3)67-45)40(63)41(31(18-53)70-47)72-46-42(37(60)34(57)23(4)68-46)73-44-38(61)35(58)29(55)19-66-44/h8,20,22-23,25-47,52-53,55-63H,9-19H2,1-7H3
• InChIKey: LQTUMKZRVJICLQ-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 340.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.19
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [17-acetyl-3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methylpyrrolidine-2-carboxylate (CID 74941505) is [17-acetyl-3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methylpyrrolidine-2-carboxylate.

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

The canonical SMILES for [17-acetyl-3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methylpyrrolidine-2-carboxylate is COC1(C(=O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C(C)=O)CC(C)CN1.

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

The InChIKey is LQTUMKZRVJICLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H81NO22/c1-20-16-51(65-7,52-17-20)48(64)71-30-15-28-26-9-8-24-14-25(10-12-49(24,5)27(26)11-13-50(28,6)32(30)21(2)54)69-47-43(74-45-39(62)36(59)33(56)22(3)67-45)40(63)41(31(18-53)70-47)72-46-42(37(60)34(57)23(4)68-46)73-44-38(61)35(58)29(55)19-66-44/h8,20,22-23,25-47,52-53,55-63H,9-19H2,1-7H3.

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

[17-acetyl-3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methylpyrrolidine-2-carboxylate has a molecular weight of 1060.19 g/mol, XLogP of -2.00, 13 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [17-acetyl-3-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 74941505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).