5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate

C32H44O13 — CID 170261813

About 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate

5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate (PubChem CID 170261813) has the molecular formula C32H44O13 and a molecular weight of 636.69 g/mol. Its IUPAC name is 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate.

Molecular Properties

• Compound Name: 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate
• PubChem CID: 170261813
• Molecular Formula: C32H44O13
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.28
• IUPAC Name: 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate
• SMILES: CC(C)[C@]12C[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1CO[C@]3(C)[C@@H]2OC(=O)CCCC(=O)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C32H44O13/c1-14(2)31-10-17(31)25-32(45-25)29(3)9-8-15-16(12-40-26(15)39)18(29)13-41-30(32,4)28(31)44-21(35)7-5-6-20(34)43-27-24(38)23(37)22(36)19(11-33)42-27/h14,17-19,22-25,27-28,33,36-38H,5-13H2,1-4H3/t17-,18-,19?,22?,23?,24?,25-,27?,28-,29-,30+,31+,32+/m0/s1
• InChIKey: UMZWHGFBQBUMAN-YWFLTPMKSA-N
• XLogP: 0.28
• TPSA: 190.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate?

The IUPAC name of 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate (CID 170261813) is 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate.

What is the SMILES notation for 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate?

The canonical SMILES for 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate is CC(C)[C@]12C[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1CO[C@]3(C)[C@@H]2OC(=O)CCCC(=O)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate?

The InChIKey is UMZWHGFBQBUMAN-YWFLTPMKSA-N. The full InChI is InChI=1S/C32H44O13/c1-14(2)31-10-17(31)25-32(45-25)29(3)9-8-15-16(12-40-26(15)39)18(29)13-41-30(32,4)28(31)44-21(35)7-5-6-20(34)43-27-24(38)23(37)22(36)19(11-33)42-27/h14,17-19,22-25,27-28,33,36-38H,5-13H2,1-4H3/t17-,18-,19?,22?,23?,24?,25-,27?,28-,29-,30+,31+,32+/m0/s1.

What are the key properties of 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate?

5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate has a molecular weight of 636.69 g/mol, XLogP of 0.28, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate is sourced from PubChem (CID 170261813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).