[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide

C47H68O16 — CID 157158036

About [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide

[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide (PubChem CID 157158036) has the molecular formula C47H68O16 and a molecular weight of 889.04 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide.

Molecular Properties

• Compound Name: [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide
• PubChem CID: 157158036
• Molecular Formula: C47H68O16
• Molecular Weight: 889.04 g/mol
• Exact Mass: 888.45
• IUPAC Name: [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide
• SMILES: C=C1C[C@H](O)C[C@@H]2C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]3C/C(=C/C)C[C@H](/C=C/C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)/C=C/C=C/CCC)C[C@H](CO)O1)O3)O2.O=C=O
• InChI: InChI=1S/C46H68O14.CO2/c1-10-12-13-14-15-16-40(50)58-42-32(23-41(51)54-9)22-35-25-38(28-47)55-29(3)19-33(49)24-36-26-39(56-30(4)48)44(7,8)45(52,59-36)27-37-21-31(11-2)20-34(57-37)17-18-43(5,6)46(42,53)60-35;2-1-3/h11,13-18,23,33-39,42,47,49,52-53H,3,10,12,19-22,24-28H2,1-2,4-9H3;/b14-13+,16-15+,18-17+,31-11+,32-23+;/t33-,34-,35-,36+,37-,38+,39-,42-,45-,46+;/m0./s1
• InChIKey: AMAUIKWIGOAAEG-CSCAZHNCSA-N
• XLogP: 5.14
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.04
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide?

The IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide (CID 157158036) is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide.

What is the SMILES notation for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide?

The canonical SMILES for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide is C=C1C[C@H](O)C[C@@H]2C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]3C/C(=C/C)C[C@H](/C=C/C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)/C=C/C=C/CCC)C[C@H](CO)O1)O3)O2.O=C=O.

What is the InChIKey of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide?

The InChIKey is AMAUIKWIGOAAEG-CSCAZHNCSA-N. The full InChI is InChI=1S/C46H68O14.CO2/c1-10-12-13-14-15-16-40(50)58-42-32(23-41(51)54-9)22-35-25-38(28-47)55-29(3)19-33(49)24-36-26-39(56-30(4)48)44(7,8)45(52,59-36)27-37-21-31(11-2)20-34(57-37)17-18-43(5,6)46(42,53)60-35;2-1-3/h11,13-18,23,33-39,42,47,49,52-53H,3,10,12,19-22,24-28H2,1-2,4-9H3;/b14-13+,16-15+,18-17+,31-11+,32-23+;/t33-,34-,35-,36+,37-,38+,39-,42-,45-,46+;/m0./s1.

What are the key properties of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide?

[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide has a molecular weight of 889.04 g/mol, XLogP of 5.14, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide is sourced from PubChem (CID 157158036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).