5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C74H97N3O23S — CID 170516704

About 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 170516704) has the molecular formula C74H97N3O23S and a molecular weight of 1428.65 g/mol. Its IUPAC name is 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 170516704
• Molecular Formula: C74H97N3O23S
• Molecular Weight: 1428.65 g/mol
• Exact Mass: 1427.62
• IUPAC Name: 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: C[C@H]1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)C(C)(C=O)[C@@H]5CCC4(C)[C@]2(C)C[C@@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O
• InChI: InChI=1S/C74H97N3O23S/c1-35-61(98-64-59(89)56(86)45(82)33-94-64)58(88)60(90)65(95-35)99-62-57(87)55(77-53(85)11-9-8-10-26-75-68(101)76-36-12-15-39(42(27-36)63(91)92)54-40-16-13-37(80)28-46(40)96-47-29-38(81)14-17-41(47)54)48(32-78)97-66(62)100-67(93)74-25-24-69(2,3)30-44(74)43-18-19-50-70(4)22-21-51(83)71(5,34-79)49(70)20-23-72(50,6)73(43,7)31-52(74)84/h12-18,27-29,34-35,44-45,48-52,55-62,64-66,78,80,82-84,86-90H,8-11,19-26,30-33H2,1-7H3,(H,77,85)(H,91,92)(H2,75,76,101)/t35-,44?,45-,48-,49-,50?,51+,52+,55+,56?,57?,58?,59?,60?,61+,62?,64+,65+,66+,70?,71?,72?,73-,74-/m1/s1
• InChIKey: BSTURROHCCNXFA-GUSIUABASA-N
• XLogP: 4.91
• TPSA: 412.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 170516704) is 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is C[C@H]1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)C(C)(C=O)[C@@H]5CCC4(C)[C@]2(C)C[C@@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O.

What is the InChIKey of 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is BSTURROHCCNXFA-GUSIUABASA-N. The full InChI is InChI=1S/C74H97N3O23S/c1-35-61(98-64-59(89)56(86)45(82)33-94-64)58(88)60(90)65(95-35)99-62-57(87)55(77-53(85)11-9-8-10-26-75-68(101)76-36-12-15-39(42(27-36)63(91)92)54-40-16-13-37(80)28-46(40)96-47-29-38(81)14-17-41(47)54)48(32-78)97-66(62)100-67(93)74-25-24-69(2,3)30-44(74)43-18-19-50-70(4)22-21-51(83)71(5,34-79)49(70)20-23-72(50,6)73(43,7)31-52(74)84/h12-18,27-29,34-35,44-45,48-52,55-62,64-66,78,80,82-84,86-90H,8-11,19-26,30-33H2,1-7H3,(H,77,85)(H,91,92)(H2,75,76,101)/t35-,44?,45-,48-,49-,50?,51+,52+,55+,56?,57?,58?,59?,60?,61+,62?,64+,65+,66+,70?,71?,72?,73-,74-/m1/s1.

What are the key properties of 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1428.65 g/mol, XLogP of 4.91, 18 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[(2S,3R,6S)-6-[(4aR,5S,6aS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 170516704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).