[4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate

C55H68N8O15S — CID 91278695

About [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate

[4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate (PubChem CID 91278695) has the molecular formula C55H68N8O15S and a molecular weight of 1113.26 g/mol. Its IUPAC name is [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate.

Molecular Properties

• Compound Name: [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate
• PubChem CID: 91278695
• Molecular Formula: C55H68N8O15S
• Molecular Weight: 1113.26 g/mol
• Exact Mass: 1112.45
• IUPAC Name: [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)CCn1c(O)cc(SCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)Cc2c[nH]c3ccccc23)C(N)=O)c1O
• InChI: InChI=1S/C55H68N8O15S/c1-28(18-30-24-59-35-11-5-4-10-31(30)35)51(68)60-36(12-6-8-15-56)52(69)61-37(13-7-9-16-57)53(70)62-38(50(58)67)26-79-43-23-44(64)63(54(43)71)17-14-45(65)78-49-41(73-2)19-29(20-42(49)74-3)46-32-21-39-40(77-27-76-39)22-33(32)48(66)34-25-75-55(72)47(34)46/h4-5,10-11,19-24,28,34,36-38,46-48,59,64,66,71H,6-9,12-18,25-27,56-57H2,1-3H3,(H2,58,67)(H,60,68)(H,61,69)(H,62,70)/t28-,34-,36-,37-,38?,46+,47-,48+/m0/s1
• InChIKey: XQKKWRPDDHOBJO-DQRSOVKXSA-N
• XLogP: 3.26
• TPSA: 353.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.26
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate?

The IUPAC name of [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate (CID 91278695) is [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate.

What is the SMILES notation for [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate?

The canonical SMILES for [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)CCn1c(O)cc(SCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)Cc2c[nH]c3ccccc23)C(N)=O)c1O.

What is the InChIKey of [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate?

The InChIKey is XQKKWRPDDHOBJO-DQRSOVKXSA-N. The full InChI is InChI=1S/C55H68N8O15S/c1-28(18-30-24-59-35-11-5-4-10-31(30)35)51(68)60-36(12-6-8-15-56)52(69)61-37(13-7-9-16-57)53(70)62-38(50(58)67)26-79-43-23-44(64)63(54(43)71)17-14-45(65)78-49-41(73-2)19-29(20-42(49)74-3)46-32-21-39-40(77-27-76-39)22-33(32)48(66)34-25-75-55(72)47(34)46/h4-5,10-11,19-24,28,34,36-38,46-48,59,64,66,71H,6-9,12-18,25-27,56-57H2,1-3H3,(H2,58,67)(H,60,68)(H,61,69)(H,62,70)/t28-,34-,36-,37-,38?,46+,47-,48+/m0/s1.

What are the key properties of [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate?

[4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate has a molecular weight of 1113.26 g/mol, XLogP of 3.26, 27 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] 3-[3-[3-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate is sourced from PubChem (CID 91278695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).