2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C66H120O21 — CID 165108377

About 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 165108377) has the molecular formula C66H120O21 and a molecular weight of 1249.66 g/mol. Its IUPAC name is 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 165108377
• Molecular Formula: C66H120O21
• Molecular Weight: 1249.66 g/mol
• Exact Mass: 1248.83
• IUPAC Name: 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: COC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.COCC1OC(OC2C(COC)OC(C)C(OC)C2CO)C(CO)C(CO)C1OC1OC(COC)C(OC2OC(CCO)C(CO)C(CO)C2CO)C(CO)C1OC
• InChI: InChI=1S/C38H70O20.C28H50O/c1-19-31(50-5)25(14-45)33(28(52-19)16-47-2)56-37-24(13-44)22(11-42)32(29(54-37)17-48-3)58-38-35(51-6)26(15-46)34(30(55-38)18-49-4)57-36-23(12-43)20(9-40)21(10-41)27(53-36)7-8-39;1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h19-46H,7-18H2,1-6H3;19-26H,7-18H2,1-6H3
• InChIKey: ZNMLGZHABAKHAH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 281.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 165108377) is 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is COC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.COCC1OC(OC2C(COC)OC(C)C(OC)C2CO)C(CO)C(CO)C1OC1OC(COC)C(OC2OC(CCO)C(CO)C(CO)C2CO)C(CO)C1OC.

What is the InChIKey of 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is ZNMLGZHABAKHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O20.C28H50O/c1-19-31(50-5)25(14-45)33(28(52-19)16-47-2)56-37-24(13-44)22(11-42)32(29(54-37)17-48-3)58-38-35(51-6)26(15-46)34(30(55-38)18-49-4)57-36-23(12-43)20(9-40)21(10-41)27(53-36)7-8-39;1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h19-46H,7-18H2,1-6H3;19-26H,7-18H2,1-6H3.

What are the key properties of 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 1249.66 g/mol, XLogP of 4.84, 29 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[4,5-bis(hydroxymethyl)-6-[4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)-6-methyloxan-3-yl]oxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-tris(hydroxymethyl)oxan-2-yl]ethanol;3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 165108377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).