2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C66H112O34 — CID 155176973

About 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155176973) has the molecular formula C66H112O34 and a molecular weight of 1449.59 g/mol. Its IUPAC name is 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 155176973
• Molecular Formula: C66H112O34
• Molecular Weight: 1449.59 g/mol
• Exact Mass: 1448.70
• IUPAC Name: 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(CCC(OC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C
• InChI: InChI=1S/C66H112O34/c1-24(25-15-16-64(6)34-12-10-26-27(66(34,8)35(70)17-65(25,64)7)11-14-36(62(26,2)3)98-59-53(86)48(81)42(75)32(96-59)22-90-57-51(84)45(78)39(72)29(19-68)93-57)9-13-37(63(4,5)88)99-61-55(100-60-54(87)46(79)40(73)30(20-69)94-60)49(82)43(76)33(97-61)23-91-58-52(85)47(80)41(74)31(95-58)21-89-56-50(83)44(77)38(71)28(18-67)92-56/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3
• InChIKey: VQKXYILEMXGPMP-UHFFFAOYSA-N
• XLogP: -7.58
• TPSA: 555.82 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.59
LogP ≤ 5	-7.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155176973) is 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CCC(OC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C.

What is the InChIKey of 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VQKXYILEMXGPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H112O34/c1-24(25-15-16-64(6)34-12-10-26-27(66(34,8)35(70)17-65(25,64)7)11-14-36(62(26,2)3)98-59-53(86)48(81)42(75)32(96-59)22-90-57-51(84)45(78)39(72)29(19-68)93-57)9-13-37(63(4,5)88)99-61-55(100-60-54(87)46(79)40(73)30(20-69)94-60)49(82)43(76)33(97-61)23-91-58-52(85)47(80)41(74)31(95-58)21-89-56-50(83)44(77)38(71)28(18-67)92-56/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3.

What are the key properties of 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1449.59 g/mol, XLogP of -7.58, 23 rotatable bonds, 22 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[3,4-dihydroxy-6-[2-hydroxy-6-[11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155176973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).