2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol

C49H80O17 — CID 162833852

About 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol

2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162833852) has the molecular formula C49H80O17 and a molecular weight of 941.16 g/mol. Its IUPAC name is 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162833852
• Molecular Formula: C49H80O17
• Molecular Weight: 941.16 g/mol
• Exact Mass: 940.54
• IUPAC Name: 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)CC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(CO)CCC6(CO)C(O)CC45C)C3(C)C)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C49H80O17/c1-23-33(54)36(57)40(61)43(63-23)66-41-24(20-62-42-39(60)37(58)35(56)28(19-50)65-42)16-27(34(55)38(41)59)64-32-11-12-46(5)29(44(32,2)3)10-13-47(6)30(46)9-8-25-26-17-45(4,21-51)14-15-49(26,22-52)31(53)18-48(25,47)7/h8-9,23-24,27-43,50-61H,10-22H2,1-7H3
• InChIKey: WZXNBAUFHOWFLB-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 288.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.16
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol (CID 162833852) is 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)CC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(CO)CCC6(CO)C(O)CC45C)C3(C)C)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is WZXNBAUFHOWFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H80O17/c1-23-33(54)36(57)40(61)43(63-23)66-41-24(20-62-42-39(60)37(58)35(56)28(19-50)65-42)16-27(34(55)38(41)59)64-32-11-12-46(5)29(44(32,2)3)10-13-47(6)30(46)9-8-25-26-17-45(4,21-51)14-15-49(26,22-52)31(53)18-48(25,47)7/h8-9,23-24,27-43,50-61H,10-22H2,1-7H3.

What are the key properties of 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol?

2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 941.16 g/mol, XLogP of 0.17, 10 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydroxy-4-[[8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexyl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162833852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).