methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium)

C34H56NO7PY19 — CID 158029468

About methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium)

methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium) (PubChem CID 158029468) has the molecular formula C34H56NO7PY19 and a molecular weight of 2311.01 g/mol. Its IUPAC name is methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium).

Molecular Properties

• Compound Name: methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium)
• PubChem CID: 158029468
• Molecular Formula: C34H56NO7PY19
• Molecular Weight: 2311.01 g/mol
• Exact Mass: 2310.59
• IUPAC Name: methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium)
• SMILES: C[C@@H]1CC[C@@]2(C[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](OC(=O)NCCCCCCOP(C)(=O)O)CC[C@]6(C)[C@H]5CC[C@@]43C)O2)OC1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C34H56NO7P.19Y/c1-23-11-16-34(39-22-23)21-29-30(42-34)20-28-26-10-9-24-19-25(12-14-32(24,2)27(26)13-15-33(28,29)3)41-31(36)35-17-7-5-6-8-18-40-43(4,37)38;;;;;;;;;;;;;;;;;;;/h9,23,25-30H,5-8,10-22H2,1-4H3,(H,35,36)(H,37,38);;;;;;;;;;;;;;;;;;;/t23-,25+,26-,27+,28+,29+,30+,32+,33+,34-;;;;;;;;;;;;;;;;;;;/m1.................../s1
• InChIKey: ZZJMOBPYXNWKSW-GDBNBCGESA-N
• XLogP: 7.55
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2311.01
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium)?

The IUPAC name of methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium) (CID 158029468) is methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium).

What is the SMILES notation for methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium)?

The canonical SMILES for methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium) is C[C@@H]1CC[C@@]2(C[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](OC(=O)NCCCCCCOP(C)(=O)O)CC[C@]6(C)[C@H]5CC[C@@]43C)O2)OC1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium)?

The InChIKey is ZZJMOBPYXNWKSW-GDBNBCGESA-N. The full InChI is InChI=1S/C34H56NO7P.19Y/c1-23-11-16-34(39-22-23)21-29-30(42-34)20-28-26-10-9-24-19-25(12-14-32(24,2)27(26)13-15-33(28,29)3)41-31(36)35-17-7-5-6-8-18-40-43(4,37)38;;;;;;;;;;;;;;;;;;;/h9,23,25-30H,5-8,10-22H2,1-4H3,(H,35,36)(H,37,38);;;;;;;;;;;;;;;;;;;/t23-,25+,26-,27+,28+,29+,30+,32+,33+,34-;;;;;;;;;;;;;;;;;;;/m1.................../s1.

What are the key properties of methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium)?

methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium) has a molecular weight of 2311.01 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium) is sourced from PubChem (CID 158029468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).