(3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C77H125IN2O34 — CID 174148918

About (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 174148918) has the molecular formula C77H125IN2O34 and a molecular weight of 1749.73 g/mol. Its IUPAC name is (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 174148918
• Molecular Formula: C77H125IN2O34
• Molecular Weight: 1749.73 g/mol
• Exact Mass: 1748.72
• IUPAC Name: (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCCCCCCC(=O)O)C(CO)O[C@@H]2NC(=O)[C@@]2(CCC(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)C(O[C@@H]7OC[C@@H](O)C(O)C7O)C6O[C@@H]6OC(CO)[C@H](O)C(O)C6O)C(C)(C=O)C5CCC43C)C2I)C(CO)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O
• InChI: InChI=1S/C77H125IN2O34/c1-34-58(110-67-54(97)49(92)37(85)31-104-67)48(91)35(28-81)66(106-34)112-60-52(95)47(79-45(88)17-15-13-11-9-10-12-14-16-18-46(89)90)39(29-82)107-64(60)80-71(103)77(26-25-72(2,3)4)43(87)27-76(8)36(63(77)78)19-20-42-73(5)23-22-44(74(6,33-84)41(73)21-24-75(42,76)7)109-70-62(114-69-56(99)53(96)51(94)40(30-83)108-69)59(57(100)61(113-70)65(101)102)111-68-55(98)50(93)38(86)32-105-68/h19,33-35,37-44,47-64,66-70,81-83,85-87,91-100H,9-18,20-32H2,1-8H3,(H,79,88)(H,80,103)(H,89,90)(H,101,102)/t34?,35?,37-,38-,39?,40?,41?,42?,43?,44+,47+,48?,49?,50?,51+,52?,53?,54?,55?,56?,57+,58+,59?,60?,61?,62?,63?,64+,66+,67+,68+,69+,70-,73?,74?,75?,76?,77+/m1/s1
• InChIKey: BNQJUMMYQKKXCR-CLXNPVOVSA-N
• XLogP: -2.11
• TPSA: 575.08 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.73
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	20
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 174148918) is (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCCCCCCC(=O)O)C(CO)O[C@@H]2NC(=O)[C@@]2(CCC(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)C(O[C@@H]7OC[C@@H](O)C(O)C7O)C6O[C@@H]6OC(CO)[C@H](O)C(O)C6O)C(C)(C=O)C5CCC43C)C2I)C(CO)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O.

What is the InChIKey of (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is BNQJUMMYQKKXCR-CLXNPVOVSA-N. The full InChI is InChI=1S/C77H125IN2O34/c1-34-58(110-67-54(97)49(92)37(85)31-104-67)48(91)35(28-81)66(106-34)112-60-52(95)47(79-45(88)17-15-13-11-9-10-12-14-16-18-46(89)90)39(29-82)107-64(60)80-71(103)77(26-25-72(2,3)4)43(87)27-76(8)36(63(77)78)19-20-42-73(5)23-22-44(74(6,33-84)41(73)21-24-75(42,76)7)109-70-62(114-69-56(99)53(96)51(94)40(30-83)108-69)59(57(100)61(113-70)65(101)102)111-68-55(98)50(93)38(86)32-105-68/h19,33-35,37-44,47-64,66-70,81-83,85-87,91-100H,9-18,20-32H2,1-8H3,(H,79,88)(H,80,103)(H,89,90)(H,101,102)/t34?,35?,37-,38-,39?,40?,41?,42?,43?,44+,47+,48?,49?,50?,51+,52?,53?,54?,55?,56?,57+,58+,59?,60?,61?,62?,63?,64+,66+,67+,68+,69+,70-,73?,74?,75?,76?,77+/m1/s1.

What are the key properties of (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1749.73 g/mol, XLogP of -2.11, 31 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-[[(2S,8R)-8-[[(2S,5R)-5-(11-carboxyundecanoylamino)-4-hydroxy-3-[(2S,5R)-4-hydroxy-3-(hydroxymethyl)-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]-8-(3,3-dimethylbutyl)-1-formyl-9-hydroxy-7-iodo-1,4a,10a,10b-tetramethyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 174148918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).