[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium

C47H62N3O12P — CID 177092367

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium (PubChem CID 177092367) has the molecular formula C47H62N3O12P and a molecular weight of 892.00 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium
• PubChem CID: 177092367
• Molecular Formula: C47H62N3O12P
• Molecular Weight: 892.00 g/mol
• Exact Mass: 891.41
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)CN)C(=O)NC1CC2(CC(Cc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO[P+](=O)[O-])O4)cc3)C2)C1
• InChI: InChI=1S/C47H62N3O12P/c1-43(2,3)61-39(55)13-12-34(50-38(54)24-48)41(56)49-30-21-46(22-30)19-27(20-46)16-26-6-8-28(9-7-26)42-60-37-18-33-32-11-10-29-17-31(51)14-15-44(29,4)40(32)35(52)23-45(33,5)47(37,62-42)36(53)25-59-63(57)58/h6-9,14-15,17,27,30,32-35,37,40,42,52H,10-13,16,18-25,48H2,1-5H3,(H,49,56)(H,50,54)/t27?,30?,32-,33-,34-,35-,37+,40+,42+,44-,45-,46?,47+/m0/s1
• InChIKey: GOCBAGQIIUWUIB-KBKIXJICSA-N
• XLogP: 4.11
• TPSA: 232.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.00
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium (CID 177092367) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium is CC(C)(C)OC(=O)CC[C@H](NC(=O)CN)C(=O)NC1CC2(CC(Cc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO[P+](=O)[O-])O4)cc3)C2)C1.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium?

The InChIKey is GOCBAGQIIUWUIB-KBKIXJICSA-N. The full InChI is InChI=1S/C47H62N3O12P/c1-43(2,3)61-39(55)13-12-34(50-38(54)24-48)41(56)49-30-21-46(22-30)19-27(20-46)16-26-6-8-28(9-7-26)42-60-37-18-33-32-11-10-29-17-31(51)14-15-44(29,4)40(32)35(52)23-45(33,5)47(37,62-42)36(53)25-59-63(57)58/h6-9,14-15,17,27,30,32-35,37,40,42,52H,10-13,16,18-25,48H2,1-5H3,(H,49,56)(H,50,54)/t27?,30?,32-,33-,34-,35-,37+,40+,42+,44-,45-,46?,47+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium?

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium has a molecular weight of 892.00 g/mol, XLogP of 4.11, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]spiro[3.3]heptan-6-yl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxido-oxophosphanium is sourced from PubChem (CID 177092367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).