(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid

C32H38O14 — CID 58875402

About (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid

(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid (PubChem CID 58875402) has the molecular formula C32H38O14 and a molecular weight of 646.64 g/mol. Its IUPAC name is (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid
• PubChem CID: 58875402
• Molecular Formula: C32H38O14
• Molecular Weight: 646.64 g/mol
• Exact Mass: 646.23
• IUPAC Name: (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid
• SMILES: COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C(=O)O)[C@@](C)(O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C32H38O14/c1-15(33)44-21-19-20(25(36)37)29(4,40)13-32(41,28(19,2)3)24(45-26(38)16-10-8-7-9-11-16)22-30(5,23(21)35)17(34)12-18-31(22,14-43-18)46-27(39)42-6/h7-11,17-18,21-22,24,34,40-41H,12-14H2,1-6H3,(H,36,37)/t17-,18+,21+,22?,24?,29-,30+,31-,32+/m0/s1
• InChIKey: GAVBWALSNMRFLW-DRLYRPQYSA-N
• XLogP: 1.33
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid?

The IUPAC name of (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid (CID 58875402) is (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid.

What is the SMILES notation for (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid?

The canonical SMILES for (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid is COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C(=O)O)[C@@](C)(O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid?

The InChIKey is GAVBWALSNMRFLW-DRLYRPQYSA-N. The full InChI is InChI=1S/C32H38O14/c1-15(33)44-21-19-20(25(36)37)29(4,40)13-32(41,28(19,2)3)24(45-26(38)16-10-8-7-9-11-16)22-30(5,23(21)35)17(34)12-18-31(22,14-43-18)46-27(39)42-6/h7-11,17-18,21-22,24,34,40-41H,12-14H2,1-6H3,(H,36,37)/t17-,18+,21+,22?,24?,29-,30+,31-,32+/m0/s1.

What are the key properties of (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid?

(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid has a molecular weight of 646.64 g/mol, XLogP of 1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid is sourced from PubChem (CID 58875402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).