(1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid

C58H65N5O16 — CID 163163192

About (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid

(1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (PubChem CID 163163192) has the molecular formula C58H65N5O16 and a molecular weight of 1088.18 g/mol. Its IUPAC name is (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
• PubChem CID: 163163192
• Molecular Formula: C58H65N5O16
• Molecular Weight: 1088.18 g/mol
• Exact Mass: 1087.44
• IUPAC Name: (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
• SMILES: C[C@H](O)CNc1cccc(CC2=C[C@]3(O)[C@H](Oc4cc5oc(-c6ccc(O[C@H](CO)C(O)c7ccc(N)[nH]7)cc6)cc(=O)c5c(O)c4O[C@]45CCC[C@@H]4CCCc4c(O)cccc45)O[C@H](C(=O)O)[C@](O)([C@H]2[C@H]2CNCN2)[C@H]3O)c1
• InChI: InChI=1S/C58H65N5O16/c1-29(65)25-61-34-9-2-6-30(21-34)20-32-24-56(73)54(72)58(74,48(32)39-26-60-28-62-39)52(53(70)71)78-55(56)77-44-23-43-47(50(69)51(44)79-57-19-5-8-33(57)7-3-10-36-37(57)11-4-12-40(36)66)41(67)22-42(76-43)31-13-15-35(16-14-31)75-45(27-64)49(68)38-17-18-46(59)63-38/h2,4,6,9,11-18,21-24,29,33,39,45,48-49,52,54-55,60-66,68-69,72-74H,3,5,7-8,10,19-20,25-28,59H2,1H3,(H,70,71)/t29-,33-,39+,45+,48+,49?,52+,54-,55+,56+,57+,58+/m0/s1
• InChIKey: RSGXZHGFGMTOPO-LMJMRVNZSA-N
• XLogP: 3.79
• TPSA: 344.17 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.18
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The IUPAC name of (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (CID 163163192) is (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid.

What is the SMILES notation for (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The canonical SMILES for (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid is C[C@H](O)CNc1cccc(CC2=C[C@]3(O)[C@H](Oc4cc5oc(-c6ccc(O[C@H](CO)C(O)c7ccc(N)[nH]7)cc6)cc(=O)c5c(O)c4O[C@]45CCC[C@@H]4CCCc4c(O)cccc45)O[C@H](C(=O)O)[C@](O)([C@H]2[C@H]2CNCN2)[C@H]3O)c1.

What is the InChIKey of (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The InChIKey is RSGXZHGFGMTOPO-LMJMRVNZSA-N. The full InChI is InChI=1S/C58H65N5O16/c1-29(65)25-61-34-9-2-6-30(21-34)20-32-24-56(73)54(72)58(74,48(32)39-26-60-28-62-39)52(53(70)71)78-55(56)77-44-23-43-47(50(69)51(44)79-57-19-5-8-33(57)7-3-10-36-37(57)11-4-12-40(36)66)41(67)22-42(76-43)31-13-15-35(16-14-31)75-45(27-64)49(68)38-17-18-46(59)63-38/h2,4,6,9,11-18,21-24,29,33,39,45,48-49,52,54-55,60-66,68-69,72-74H,3,5,7-8,10,19-20,25-28,59H2,1H3,(H,70,71)/t29-,33-,39+,45+,48+,49?,52+,54-,55+,56+,57+,58+/m0/s1.

What are the key properties of (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

(1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid has a molecular weight of 1088.18 g/mol, XLogP of 3.79, 17 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid is sourced from PubChem (CID 163163192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).