[(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate

C27H45O6P — CID 10413500

About [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate

[(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate (PubChem CID 10413500) has the molecular formula C27H45O6P and a molecular weight of 496.63 g/mol. Its IUPAC name is [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate
• PubChem CID: 10413500
• Molecular Formula: C27H45O6P
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.30
• IUPAC Name: [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate
• SMILES: CC1C2C(CC3C4CCC5C[C@@H](OP(=O)(O)O)CC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@H](C)CO2
• InChI: InChI=1S/C27H45O6P/c1-16-7-12-27(31-15-16)17(2)24-23(32-27)14-22-20-6-5-18-13-19(33-34(28,29)30)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15H2,1-4H3,(H2,28,29,30)/t16-,17?,18?,19-,20?,21?,22?,23?,24?,25-,26-,27+/m0/s1
• InChIKey: CWNAHDPNBRMDNV-YCWAXXNCSA-N
• XLogP: 5.91
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate?

The IUPAC name of [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate (CID 10413500) is [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate.

What is the SMILES notation for [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate?

The canonical SMILES for [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate is CC1C2C(CC3C4CCC5C[C@@H](OP(=O)(O)O)CC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@H](C)CO2.

What is the InChIKey of [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate?

The InChIKey is CWNAHDPNBRMDNV-YCWAXXNCSA-N. The full InChI is InChI=1S/C27H45O6P/c1-16-7-12-27(31-15-16)17(2)24-23(32-27)14-22-20-6-5-18-13-19(33-34(28,29)30)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15H2,1-4H3,(H2,28,29,30)/t16-,17?,18?,19-,20?,21?,22?,23?,24?,25-,26-,27+/m0/s1.

What are the key properties of [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate?

[(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate has a molecular weight of 496.63 g/mol, XLogP of 5.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate is sourced from PubChem (CID 10413500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).