[(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C29H34O11 — CID 71195142

About [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 71195142) has the molecular formula C29H34O11 and a molecular weight of 558.58 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 71195142
• Molecular Formula: C29H34O11
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.21
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(=O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C29H34O11/c1-14-16(30)12-29(36)23(39-24(34)15-9-7-6-8-10-15)21-27(4,22(33)20(32)19(14)26(29,2)3)17(31)11-18-28(21,13-38-18)40-25(35)37-5/h6-10,17-18,20-21,23,31-32,36H,11-13H2,1-5H3/t17-,18+,20+,21?,23?,27+,28-,29+/m0/s1
• InChIKey: LLIKRISRJXBTAJ-OOALRSRVSA-N
• XLogP: 1.51
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 71195142) is [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(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)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is LLIKRISRJXBTAJ-OOALRSRVSA-N. The full InChI is InChI=1S/C29H34O11/c1-14-16(30)12-29(36)23(39-24(34)15-9-7-6-8-10-15)21-27(4,22(33)20(32)19(14)26(29,2)3)17(31)11-18-28(21,13-38-18)40-25(35)37-5/h6-10,17-18,20-21,23,31-32,36H,11-13H2,1-5H3/t17-,18+,20+,21?,23?,27+,28-,29+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 558.58 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 71195142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).