[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate

C33H50O13 — CID 139583208

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate (PubChem CID 139583208) has the molecular formula C33H50O13 and a molecular weight of 654.75 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
• PubChem CID: 139583208
• Molecular Formula: C33H50O13
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.33
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
• SMILES: COC1C(C)OC(OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C33H50O13/c1-14(2)20-8-17-9-31(12-35)19-7-6-15(3)18(19)10-32(17,13-43-28-26(40)24(38)27(42-5)16(4)44-28)33(20,31)30(41)46-29-25(39)23(37)22(36)21(11-34)45-29/h8,12,14-19,21-29,34,36-40H,6-7,9-11,13H2,1-5H3/t15-,16?,17?,18-,19-,21?,22?,23?,24?,25?,26?,27?,28?,29?,31?,32?,33?/m1/s1
• InChIKey: NLDDAQSAGIEQAK-IGEXOZPXSA-N
• XLogP: -0.33
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.75
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate (CID 139583208) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate is COC1C(C)OC(OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?

The InChIKey is NLDDAQSAGIEQAK-IGEXOZPXSA-N. The full InChI is InChI=1S/C33H50O13/c1-14(2)20-8-17-9-31(12-35)19-7-6-15(3)18(19)10-32(17,13-43-28-26(40)24(38)27(42-5)16(4)44-28)33(20,31)30(41)46-29-25(39)23(37)22(36)21(11-34)45-29/h8,12,14-19,21-29,34,36-40H,6-7,9-11,13H2,1-5H3/t15-,16?,17?,18-,19-,21?,22?,23?,24?,25?,26?,27?,28?,29?,31?,32?,33?/m1/s1.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate has a molecular weight of 654.75 g/mol, XLogP of -0.33, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate is sourced from PubChem (CID 139583208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).