[(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol

C64H114O21 — CID 161326842

About [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol

[(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol (PubChem CID 161326842) has the molecular formula C64H114O21 and a molecular weight of 1219.59 g/mol. Its IUPAC name is [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol
• PubChem CID: 161326842
• Molecular Formula: C64H114O21
• Molecular Weight: 1219.59 g/mol
• Exact Mass: 1218.79
• IUPAC Name: [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol
• SMILES: COCC1OC(O[C@@H]2C(COC)OC(O[C@@H]3C(COC)OC(O[C@@H]4C(COC)OC(OC5CC[C@@]6(C)C(CCC7C8CCC(C(C)CCCC(C)C)[C@@]8(C)CCC76)C5)C(OC)[C@H]4CO)C(OC)[C@H]3CO)C(OC)[C@H]2CO)C(OC)[C@@H](CO)[C@@H]1CO
• InChI: InChI=1S/C64H114O21/c1-35(2)15-14-16-36(3)45-19-20-46-39-18-17-37-25-38(21-23-63(37,4)47(39)22-24-64(45,46)5)78-59-56(75-11)42(28-67)52(49(80-59)32-71-7)84-61-58(77-13)44(30-69)54(51(82-61)34-73-9)85-62-57(76-12)43(29-68)53(50(81-62)33-72-8)83-60-55(74-10)41(27-66)40(26-65)48(79-60)31-70-6/h35-62,65-69H,14-34H2,1-13H3/t36?,37?,38?,39?,40-,41-,42-,43-,44-,45?,46?,47?,48?,49?,50?,51?,52-,53-,54-,55?,56?,57?,58?,59?,60?,61?,62?,63-,64+/m0/s1
• InChIKey: VKWPNTYLUZHBNX-PATFUHQYSA-N
• XLogP: 5.24
• TPSA: 248.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol?

The IUPAC name of [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol (CID 161326842) is [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol.

What is the SMILES notation for [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol?

The canonical SMILES for [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol is COCC1OC(O[C@@H]2C(COC)OC(O[C@@H]3C(COC)OC(O[C@@H]4C(COC)OC(OC5CC[C@@]6(C)C(CCC7C8CCC(C(C)CCCC(C)C)[C@@]8(C)CCC76)C5)C(OC)[C@H]4CO)C(OC)[C@H]3CO)C(OC)[C@H]2CO)C(OC)[C@@H](CO)[C@@H]1CO.

What is the InChIKey of [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol?

The InChIKey is VKWPNTYLUZHBNX-PATFUHQYSA-N. The full InChI is InChI=1S/C64H114O21/c1-35(2)15-14-16-36(3)45-19-20-46-39-18-17-37-25-38(21-23-63(37,4)47(39)22-24-64(45,46)5)78-59-56(75-11)42(28-67)52(49(80-59)32-71-7)84-61-58(77-13)44(30-69)54(51(82-61)34-73-9)85-62-57(76-12)43(29-68)53(50(81-62)33-72-8)83-60-55(74-10)41(27-66)40(26-65)48(79-60)31-70-6/h35-62,65-69H,14-34H2,1-13H3/t36?,37?,38?,39?,40-,41-,42-,43-,44-,45?,46?,47?,48?,49?,50?,51?,52-,53-,54-,55?,56?,57?,58?,59?,60?,61?,62?,63-,64+/m0/s1.

What are the key properties of [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol?

[(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol has a molecular weight of 1219.59 g/mol, XLogP of 5.24, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-6-[(3S,4S)-6-[(3S,4S)-6-[(3S,4S)-6-[[(10S,13R)-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]phenanthren-3-yl]oxy]-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-5-methoxy-2-(methoxymethyl)oxan-3-yl]methanol is sourced from PubChem (CID 161326842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).