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

C31H36O14 — CID 58875416

About (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,17,17-trimethyl-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-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid (PubChem CID 58875416) has the molecular formula C31H36O14 and a molecular weight of 632.62 g/mol. Its IUPAC name is (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,17,17-trimethyl-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-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid
• PubChem CID: 58875416
• Molecular Formula: C31H36O14
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.21
• IUPAC Name: (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,17,17-trimethyl-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@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C31H36O14/c1-14(32)43-21-20-19(25(36)37)16(33)12-31(40,28(20,2)3)24(44-26(38)15-9-7-6-8-10-15)22-29(4,23(21)35)17(34)11-18-30(22,13-42-18)45-27(39)41-5/h6-10,16-18,21-22,24,33-34,40H,11-13H2,1-5H3,(H,36,37)/t16-,17-,18+,21+,22?,24?,29+,30-,31+/m0/s1
• InChIKey: MKGXYOFBCWQSAC-IOQAVLSLSA-N
• XLogP: 0.94
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	0.94
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-10,17,17-trimethyl-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-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid (CID 58875416) is (1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,17,17-trimethyl-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-10,17,17-trimethyl-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-10,17,17-trimethyl-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@@H](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-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid?

The InChIKey is MKGXYOFBCWQSAC-IOQAVLSLSA-N. The full InChI is InChI=1S/C31H36O14/c1-14(32)43-21-20-19(25(36)37)16(33)12-31(40,28(20,2)3)24(44-26(38)15-9-7-6-8-10-15)22-29(4,23(21)35)17(34)11-18-30(22,13-42-18)45-27(39)41-5/h6-10,16-18,21-22,24,33-34,40H,11-13H2,1-5H3,(H,36,37)/t16-,17-,18+,21+,22?,24?,29+,30-,31+/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-10,17,17-trimethyl-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-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid has a molecular weight of 632.62 g/mol, XLogP of 0.94, 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-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid is sourced from PubChem (CID 58875416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).