(3S,4S,6R)-6-[[(3S,4R,4aR,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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

C77H125NO32S — CID 159390493

About (3S,4S,6R)-6-[[(3S,4R,4aR,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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 159390493) has the molecular formula C77H125NO32S and a molecular weight of 1608.89 g/mol. Its IUPAC name is (3S,4S,6R)-6-[[(3S,4R,4aR,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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: 159390493
• Molecular Formula: C77H125NO32S
• Molecular Weight: 1608.89 g/mol
• Exact Mass: 1607.79
• IUPAC Name: (3S,4S,6R)-6-[[(3S,4R,4aR,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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: CC(=O)CCCCCCCCCCC(=O)N[C@H]1C(CO)O[C@@H](SC[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]5CCC4(C)[C@]2(C)CC3O)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)C1O
• InChI: InChI=1S/C77H125NO32S/c1-35(82)17-15-13-11-9-10-12-14-16-18-47(86)78-48-41(29-79)104-71(63(52(48)90)109-68-58(96)54(92)60(36(2)102-68)106-66-55(93)49(87)39(83)31-100-66)111-34-77-26-25-72(3,4)27-38(77)37-19-20-44-73(5)23-22-46(74(6,33-81)43(73)21-24-75(44,7)76(37,8)28-45(77)85)105-70-64(110-69-57(95)53(91)51(89)42(30-80)103-69)61(59(97)62(108-70)65(98)99)107-67-56(94)50(88)40(84)32-101-67/h19,33,36,38-46,48-64,66-71,79-80,83-85,87-97H,9-18,20-32,34H2,1-8H3,(H,78,86)(H,98,99)/t36?,38?,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+,73?,74-,75?,76-,77-/m1/s1
• InChIKey: HLDOXIVHGKLHBB-GBTBGKDOSA-N
• XLogP: -1.04
• TPSA: 525.75 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.89
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

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,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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 159390493) is (3S,4S,6R)-6-[[(3S,4R,4aR,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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 CC(=O)CCCCCCCCCCC(=O)N[C@H]1C(CO)O[C@@H](SC[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]5CCC4(C)[C@]2(C)CC3O)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)C1O.

What is the InChIKey of (3S,4S,6R)-6-[[(3S,4R,4aR,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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 HLDOXIVHGKLHBB-GBTBGKDOSA-N. The full InChI is InChI=1S/C77H125NO32S/c1-35(82)17-15-13-11-9-10-12-14-16-18-47(86)78-48-41(29-79)104-71(63(52(48)90)109-68-58(96)54(92)60(36(2)102-68)106-66-55(93)49(87)39(83)31-100-66)111-34-77-26-25-72(3,4)27-38(77)37-19-20-44-73(5)23-22-46(74(6,33-81)43(73)21-24-75(44,7)76(37,8)28-45(77)85)105-70-64(110-69-57(95)53(91)51(89)42(30-80)103-69)61(59(97)62(108-70)65(98)99)107-67-56(94)50(88)40(84)32-101-67/h19,33,36,38-46,48-64,66-71,79-80,83-85,87-97H,9-18,20-32,34H2,1-8H3,(H,78,86)(H,98,99)/t36?,38?,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+,73?,74-,75?,76-,77-/m1/s1.

What are the key properties of (3S,4S,6R)-6-[[(3S,4R,4aR,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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 1608.89 g/mol, XLogP of -1.04, 29 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[[(3S,4R,4aR,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-(12-oxotridecanoylamino)oxan-2-yl]sulfanylmethyl]-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 159390493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).