[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

C42H52N3O11P — CID 167698427

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 167698427) has the molecular formula C42H52N3O11P and a molecular weight of 805.86 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
• PubChem CID: 167698427
• Molecular Formula: C42H52N3O11P
• Molecular Weight: 805.86 g/mol
• Exact Mass: 805.33
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
• SMILES: C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(COc4cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)N)c4)cc3)O[C@]12C(=O)COP(=O)(O)O
• InChI: InChI=1S/C42H52N3O11P/c1-23-15-16-40(4)28(17-23)13-14-31-32-19-35-42(34(47)22-54-57(50,51)52,41(32,5)20-33(46)36(31)40)56-39(55-35)27-11-9-26(10-12-27)21-53-30-8-6-7-29(18-30)45-38(49)25(3)44-37(48)24(2)43/h6-12,15-18,24-25,31-33,35-36,39,46H,1,13-14,19-22,43H2,2-5H3,(H,44,48)(H,45,49)(H2,50,51,52)/t24-,25-,31-,32-,33-,35+,36+,39+,40-,41-,42+/m0/s1
• InChIKey: XZVGICREQZPCPF-BYMFGXKHSA-N
• XLogP: 4.76
• TPSA: 215.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.86
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (CID 167698427) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(COc4cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)N)c4)cc3)O[C@]12C(=O)COP(=O)(O)O.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

The InChIKey is XZVGICREQZPCPF-BYMFGXKHSA-N. The full InChI is InChI=1S/C42H52N3O11P/c1-23-15-16-40(4)28(17-23)13-14-31-32-19-35-42(34(47)22-54-57(50,51)52,41(32,5)20-33(46)36(31)40)56-39(55-35)27-11-9-26(10-12-27)21-53-30-8-6-7-29(18-30)45-38(49)25(3)44-37(48)24(2)43/h6-12,15-18,24-25,31-33,35-36,39,46H,1,13-14,19-22,43H2,2-5H3,(H,44,48)(H,45,49)(H2,50,51,52)/t24-,25-,31-,32-,33-,35+,36+,39+,40-,41-,42+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate?

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 805.86 g/mol, XLogP of 4.76, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 167698427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).