bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one

C93H142O17 — CID 158996659

IUPACbis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one
SMILESCC/C(C)=C/C=C\C=C\C1OC(=O)CC2C[C@H](C)CC(CC3CCC[C@H](C[C@@H](C)/C=C/[C@@H]1C)O3)O2.CC/C(C)=C/C=C\C=C\C1OC(=O)CC2C[C@H](O)CC(CC3CCC[C@H](C[C@@H](C)/C=C/[C@@H]1C)O3)O2.CCCCC=C/C=C/C1OC(=O)CC2C[C@H](C)CC(CC3CCC[C@H](C[C@@H](C)/C=C/[C@@H]1C)O3)O2.O=C=O.O=C=O
InChIInChI=1S/C31H48O4.C30H46O5.C30H48O4.2CO2/c1-6-22(2)11-8-7-9-14-30-25(5)16-15-23(3)17-26-12-10-13-27(33-26)20-28-18-24(4)19-29(34-28)21-31(32)35-30;1-5-21(2)10-7-6-8-13-29-23(4)15-14-22(3)16-25-11-9-12-26(33-25)19-27-17-24(31)18-28(34-27)20-30(32)35-29;1-5-6-7-8-9-10-14-29-24(4)16-15-22(2)17-25-12-11-13-26(32-25)20-27-18-23(3)19-28(33-27)21-30(31)34-29;2*2-1-3/h7-9,11,14-16,23-30H,6,10,12-13,17-21H2,1-5H3;6-8,10,13-15,22-29,31H,5,9,11-12,16-20H2,1-4H3;8-10,14-16,22-29H,5-7,11-13,17-21H2,1-4H3;;/b8-7-,14-9+,16-15+,22-11+;7-6-,13-8+,15-14+,21-10+;9-8?,14-10+,16-15+;;/t23-,24+,25-,26+,27?,28?,29?,30?;22-,23-,24+,25+,26?,27?,28?,29?;22-,23+,24-,25+,26?,27?,28?,29?;;/m000../s1
InChIKeyJQUZPYHQSOZKEK-OYCGBEDDSA-N
MW1532.14 g/mol
LogP19.89
Rot. Bonds13

About bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one

bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one (PubChem CID 158996659) has the molecular formula C93H142O17 and a molecular weight of 1532.14 g/mol. Its IUPAC name is bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one.

Molecular Properties

Compound Namebis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one
PubChem CID158996659
Molecular FormulaC93H142O17
Molecular Weight1532.14 g/mol
Exact Mass1531.02
IUPAC Namebis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one
SMILESCC/C(C)=C/C=C\C=C\C1OC(=O)CC2C[C@H](C)CC(CC3CCC[C@H](C[C@@H](C)/C=C/[C@@H]1C)O3)O2.CC/C(C)=C/C=C\C=C\C1OC(=O)CC2C[C@H](O)CC(CC3CCC[C@H](C[C@@H](C)/C=C/[C@@H]1C)O3)O2.CCCCC=C/C=C/C1OC(=O)CC2C[C@H](C)CC(CC3CCC[C@H](C[C@@H](C)/C=C/[C@@H]1C)O3)O2.O=C=O.O=C=O
InChIInChI=1S/C31H48O4.C30H46O5.C30H48O4.2CO2/c1-6-22(2)11-8-7-9-14-30-25(5)16-15-23(3)17-26-12-10-13-27(33-26)20-28-18-24(4)19-29(34-28)21-31(32)35-30;1-5-21(2)10-7-6-8-13-29-23(4)15-14-22(3)16-25-11-9-12-26(33-25)19-27-17-24(31)18-28(34-27)20-30(32)35-29;1-5-6-7-8-9-10-14-29-24(4)16-15-22(2)17-25-12-11-13-26(32-25)20-27-18-23(3)19-28(33-27)21-30(31)34-29;2*2-1-3/h7-9,11,14-16,23-30H,6,10,12-13,17-21H2,1-5H3;6-8,10,13-15,22-29,31H,5,9,11-12,16-20H2,1-4H3;8-10,14-16,22-29H,5-7,11-13,17-21H2,1-4H3;;/b8-7-,14-9+,16-15+,22-11+;7-6-,13-8+,15-14+,21-10+;9-8?,14-10+,16-15+;;/t23-,24+,25-,26+,27?,28?,29?,30?;22-,23-,24+,25+,26?,27?,28?,29?;22-,23+,24-,25+,26?,27?,28?,29?;;/m000../s1
InChIKeyJQUZPYHQSOZKEK-OYCGBEDDSA-N
XLogP19.89
TPSA222.79 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.14
LogP ≤ 519.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one?
The IUPAC name of bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one (CID 158996659) is bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one.
What is the SMILES notation for bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one?
The canonical SMILES for bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one is CC/C(C)=C/C=C\C=C\C1OC(=O)CC2C[C@H](C)CC(CC3CCC[C@H](C[C@@H](C)/C=C/[C@@H]1C)O3)O2.CC/C(C)=C/C=C\C=C\C1OC(=O)CC2C[C@H](O)CC(CC3CCC[C@H](C[C@@H](C)/C=C/[C@@H]1C)O3)O2.CCCCC=C/C=C/C1OC(=O)CC2C[C@H](C)CC(CC3CCC[C@H](C[C@@H](C)/C=C/[C@@H]1C)O3)O2.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one?
The InChIKey is JQUZPYHQSOZKEK-OYCGBEDDSA-N. The full InChI is InChI=1S/C31H48O4.C30H46O5.C30H48O4.2CO2/c1-6-22(2)11-8-7-9-14-30-25(5)16-15-23(3)17-26-12-10-13-27(33-26)20-28-18-24(4)19-29(34-28)21-31(32)35-30;1-5-21(2)10-7-6-8-13-29-23(4)15-14-22(3)16-25-11-9-12-26(33-25)19-27-17-24(31)18-28(34-27)20-30(32)35-29;1-5-6-7-8-9-10-14-29-24(4)16-15-22(2)17-25-12-11-13-26(32-25)20-27-18-23(3)19-28(33-27)21-30(31)34-29;2*2-1-3/h7-9,11,14-16,23-30H,6,10,12-13,17-21H2,1-5H3;6-8,10,13-15,22-29,31H,5,9,11-12,16-20H2,1-4H3;8-10,14-16,22-29H,5-7,11-13,17-21H2,1-4H3;;/b8-7-,14-9+,16-15+,22-11+;7-6-,13-8+,15-14+,21-10+;9-8?,14-10+,16-15+;;/t23-,24+,25-,26+,27?,28?,29?,30?;22-,23-,24+,25+,26?,27?,28?,29?;22-,23+,24-,25+,26?,27?,28?,29?;;/m000../s1.
What are the key properties of bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one?
bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one has a molecular weight of 1532.14 g/mol, XLogP of 19.89, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);(5R,12S,13E,15R,17R)-5-hydroxy-12,15-dimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E,3Z,5E)-6-methylocta-1,3,5-trienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one;(5R,12S,13E,15R,17R)-5,12,15-trimethyl-11-[(1E)-octa-1,3-dienyl]-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one is sourced from PubChem (CID 158996659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).