(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C81H125NO34Sn — CID 157368481

About (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 157368481) has the molecular formula C81H125NO34Sn and a molecular weight of 1775.57 g/mol. Its IUPAC name is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 157368481
• Molecular Formula: C81H125NO34Sn
• Molecular Weight: 1775.57 g/mol
• Exact Mass: 1775.71
• IUPAC Name: (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCCC(=O)c3ccc([Sn](C)(C)C)cc3)C(CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O
• InChI: InChI=1S/C78H116NO34.3CH3.Sn/c1-34-60(108-66-55(94)49(88)39(84)31-102-66)54(93)58(97)68(104-34)111-63-52(91)48(79-47(87)18-14-9-8-13-17-38(83)35-15-11-10-12-16-35)41(29-80)105-70(63)113-72(101)78-26-25-73(2,3)27-37(78)36-19-20-44-74(4)23-22-46(75(5,33-82)43(74)21-24-76(44,6)77(36,7)28-45(78)86)107-71-64(112-69-57(96)53(92)51(90)42(30-81)106-69)61(59(98)62(110-71)65(99)100)109-67-56(95)50(89)40(85)32-103-67;;;;/h11-12,15-16,19,33-34,37,39-46,48-64,66-71,80-81,84-86,88-98H,8-9,13-14,17-18,20-32H2,1-7H3,(H,79,87)(H,99,100);3*1H3;/t34?,37?,39-,40-,41?,42?,43-,44?,45?,46+,48+,49?,50+,51+,52?,53+,54?,55?,56?,57?,58?,59+,60+,61+,62?,63?,64?,66+,67+,68+,69+,70+,71-,74?,75-,76+,77-,78-;;;;/m1..../s1
• InChIKey: MWFJVJFJKRBUSG-MTHAIFGCSA-N
• XLogP: -1.95
• TPSA: 552.05 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.57
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 157368481) is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCCC(=O)c3ccc([Sn](C)(C)C)cc3)C(CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]2(C)CC3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O.

What is the InChIKey of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is MWFJVJFJKRBUSG-MTHAIFGCSA-N. The full InChI is InChI=1S/C78H116NO34.3CH3.Sn/c1-34-60(108-66-55(94)49(88)39(84)31-102-66)54(93)58(97)68(104-34)111-63-52(91)48(79-47(87)18-14-9-8-13-17-38(83)35-15-11-10-12-16-35)41(29-80)105-70(63)113-72(101)78-26-25-73(2,3)27-37(78)36-19-20-44-74(4)23-22-46(75(5,33-82)43(74)21-24-76(44,6)77(36,7)28-45(78)86)107-71-64(112-69-57(96)53(92)51(90)42(30-81)106-69)61(59(98)62(110-71)65(99)100)109-67-56(95)50(89)40(85)32-103-67;;;;/h11-12,15-16,19,33-34,37,39-46,48-64,66-71,80-81,84-86,88-98H,8-9,13-14,17-18,20-32H2,1-7H3,(H,79,87)(H,99,100);3*1H3;/t34?,37?,39-,40-,41?,42?,43-,44?,45?,46+,48+,49?,50+,51+,52?,53+,54?,55?,56?,57?,58?,59+,60+,61+,62?,63?,64?,66+,67+,68+,69+,70+,71-,74?,75-,76+,77-,78-;;;;/m1..../s1.

What are the key properties of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1775.57 g/mol, XLogP of -1.95, 26 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-8a-[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[8-oxo-8-(4-trimethylstannylphenyl)octanoyl]amino]oxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 157368481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).