[2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate

C66H100O31 — CID 75049121

About [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate

[2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate (PubChem CID 75049121) has the molecular formula C66H100O31 and a molecular weight of 1389.49 g/mol. Its IUPAC name is [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate
• PubChem CID: 75049121
• Molecular Formula: C66H100O31
• Molecular Weight: 1389.49 g/mol
• Exact Mass: 1388.62
• IUPAC Name: [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)OC2C(O)COC(OC3C(O)COC(OC4CC5C6CC=C7CC(OC8OC(COC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C(O)C(O)C8O)CCC7(C)C6CCC5(C)C4(O)C(C)C(=O)CCC(C)C)C3OC(C)=O)C2O)cc1OC
• InChI: InChI=1S/C66H100O31/c1-27(2)9-13-36(69)28(3)66(83)44(95-63-57(90-29(4)68)56(38(71)24-87-63)97-61-54(81)55(37(70)23-86-61)96-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)91-62-53(80)50(77)47(74)43(94-62)26-89-60-52(79)49(76)46(73)42(93-60)25-88-59-51(78)48(75)45(72)41(22-67)92-59/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67,70-81,83H,9,12-13,15-18,20-26H2,1-8H3
• InChIKey: IFTKRNDDDZUSKQ-UHFFFAOYSA-N
• XLogP: -2.49
• TPSA: 463.65 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.49
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate?

The IUPAC name of [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate (CID 75049121) is [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate.

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

The canonical SMILES for [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC2C(O)COC(OC3C(O)COC(OC4CC5C6CC=C7CC(OC8OC(COC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C(O)C(O)C8O)CCC7(C)C6CCC5(C)C4(O)C(C)C(=O)CCC(C)C)C3OC(C)=O)C2O)cc1OC.

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

The InChIKey is IFTKRNDDDZUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H100O31/c1-27(2)9-13-36(69)28(3)66(83)44(95-63-57(90-29(4)68)56(38(71)24-87-63)97-61-54(81)55(37(70)23-86-61)96-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)91-62-53(80)50(77)47(74)43(94-62)26-89-60-52(79)49(76)46(73)42(93-60)25-88-59-51(78)48(75)45(72)41(22-67)92-59/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67,70-81,83H,9,12-13,15-18,20-26H2,1-8H3.

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

[2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate has a molecular weight of 1389.49 g/mol, XLogP of -2.49, 23 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 75049121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).