carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate

C31H43O8P — CID 158209760

IUPACcarbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)(C(c3ccccc3)C3[C@@](C)([C@@H](OP)C[C@H]4CC[C@@]34C)[C@H]1O)C2(C)C.O=C=O
InChIInChI=1S/C30H43O6P.CO2/c1-16-20(32)15-30(34)23(18-10-8-7-9-11-18)25-28(5)13-12-19(28)14-21(36-37)29(25,6)26(33)24(35-17(2)31)22(16)27(30,3)4;2-1-3/h7-11,19-21,23-26,32-34H,12-15,37H2,1-6H3;/t19-,20+,21+,23?,24-,25?,26+,28-,29-,30-;/m1./s1
InChIKeyGBXWACPEAVZCLG-JECKBSRYSA-N
MW574.65 g/mol
LogP3.95
Rot. Bonds3

About carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate

carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate (PubChem CID 158209760) has the molecular formula C31H43O8P and a molecular weight of 574.65 g/mol. Its IUPAC name is carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate.

Molecular Properties

Compound Namecarbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate
PubChem CID158209760
Molecular FormulaC31H43O8P
Molecular Weight574.65 g/mol
Exact Mass574.27
IUPAC Namecarbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)(C(c3ccccc3)C3[C@@](C)([C@@H](OP)C[C@H]4CC[C@@]34C)[C@H]1O)C2(C)C.O=C=O
InChIInChI=1S/C30H43O6P.CO2/c1-16-20(32)15-30(34)23(18-10-8-7-9-11-18)25-28(5)13-12-19(28)14-21(36-37)29(25,6)26(33)24(35-17(2)31)22(16)27(30,3)4;2-1-3/h7-11,19-21,23-26,32-34H,12-15,37H2,1-6H3;/t19-,20+,21+,23?,24-,25?,26+,28-,29-,30-;/m1./s1
InChIKeyGBXWACPEAVZCLG-JECKBSRYSA-N
XLogP3.95
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate?
The IUPAC name of carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate (CID 158209760) is carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate.
What is the SMILES notation for carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate?
The canonical SMILES for carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate is CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)(C(c3ccccc3)C3[C@@](C)([C@@H](OP)C[C@H]4CC[C@@]34C)[C@H]1O)C2(C)C.O=C=O.
What is the InChIKey of carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate?
The InChIKey is GBXWACPEAVZCLG-JECKBSRYSA-N. The full InChI is InChI=1S/C30H43O6P.CO2/c1-16-20(32)15-30(34)23(18-10-8-7-9-11-18)25-28(5)13-12-19(28)14-21(36-37)29(25,6)26(33)24(35-17(2)31)22(16)27(30,3)4;2-1-3/h7-11,19-21,23-26,32-34H,12-15,37H2,1-6H3;/t19-,20+,21+,23?,24-,25?,26+,28-,29-,30-;/m1./s1.
What are the key properties of carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate?
carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate has a molecular weight of 574.65 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate is sourced from PubChem (CID 158209760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).