[(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C31H38O11 — CID 5321736

IUPAC[(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1C2=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C
InChIInChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,20-21,23-26,35-36,38H,12-14H2,1-6H3/t20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1
InChIKeyGERGUKHEZFJMEB-NGHSAJJSSA-N
MW586.63 g/mol
LogP1.65
Rot. Bonds4

About [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 5321736) has the molecular formula C31H38O11 and a molecular weight of 586.63 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID5321736
Molecular FormulaC31H38O11
Molecular Weight586.63 g/mol
Exact Mass586.24
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1C2=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C
InChIInChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,20-21,23-26,35-36,38H,12-14H2,1-6H3/t20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1
InChIKeyGERGUKHEZFJMEB-NGHSAJJSSA-N
XLogP1.65
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 5321736) is [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is GERGUKHEZFJMEB-NGHSAJJSSA-N. The full InChI is InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,20-21,23-26,35-36,38H,12-14H2,1-6H3/t20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 586.63 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 5321736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).