6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid

C73H110N8O16S — CID 147638356

About 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid

6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid (PubChem CID 147638356) has the molecular formula C73H110N8O16S and a molecular weight of 1387.79 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid
• PubChem CID: 147638356
• Molecular Formula: C73H110N8O16S
• Molecular Weight: 1387.79 g/mol
• Exact Mass: 1386.78
• IUPAC Name: 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](N)CCCCNC(=O)COC1CCCCCc2c1nnn2CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)O)C(=O)C[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2
• InChI: InChI=1S/C73H110N8O16S/c1-48(2)64(77-67(87)57(74)17-11-12-33-75-63(85)47-97-60-19-10-8-9-18-58-65(60)79-80-81(58)34-36-94-38-40-96-42-41-95-39-37-93-35-28-53(82)16-13-43-98(90,91)92)59(84)44-49(3)66(86)76-52-24-20-50-22-26-61-70(4,55(50)45-52)29-14-31-72(61,6)68(88)78-69(89)73(7)32-15-30-71(5)56-46-54(83)25-21-51(56)23-27-62(71)73/h20-21,24-25,45-46,48-49,57,60-62,64,83H,8-19,22-23,26-44,47,74H2,1-7H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88,89)(H,90,91,92)/t49-,57-,60?,61-,62-,64+,70-,71-,72+,73+/m1/s1
• InChIKey: GHCSGJAFNCBZQE-BDIYKFLQSA-N
• XLogP: 8.20
• TPSA: 345.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1387.79
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The IUPAC name of 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid (CID 147638356) is 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid.

What is the SMILES notation for 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The canonical SMILES for 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid is CC(C)[C@H](NC(=O)[C@H](N)CCCCNC(=O)COC1CCCCCc2c1nnn2CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)O)C(=O)C[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2.

What is the InChIKey of 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The InChIKey is GHCSGJAFNCBZQE-BDIYKFLQSA-N. The full InChI is InChI=1S/C73H110N8O16S/c1-48(2)64(77-67(87)57(74)17-11-12-33-75-63(85)47-97-60-19-10-8-9-18-58-65(60)79-80-81(58)34-36-94-38-40-96-42-41-95-39-37-93-35-28-53(82)16-13-43-98(90,91)92)59(84)44-49(3)66(86)76-52-24-20-50-22-26-61-70(4,55(50)45-52)29-14-31-72(61,6)68(88)78-69(89)73(7)32-15-30-71(5)56-46-54(83)25-21-51(56)23-27-62(71)73/h20-21,24-25,45-46,48-49,57,60-62,64,83H,8-19,22-23,26-44,47,74H2,1-7H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88,89)(H,90,91,92)/t49-,57-,60?,61-,62-,64+,70-,71-,72+,73+/m1/s1.

What are the key properties of 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid has a molecular weight of 1387.79 g/mol, XLogP of 8.20, 37 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid is sourced from PubChem (CID 147638356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).