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

C32H42O10 — CID 158090359

IUPAC[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](O)C2=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c3ccccc3)C3[C@@]1(C)[C@@H](C)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C
InChIInChI=1S/C32H42O10/c1-16-13-22-31(15-39-22,42-19(4)34)25-27(41-28(37)20-11-9-8-10-12-20)32(38)14-21(35)17(2)23(29(32,5)6)24(36)26(30(16,25)7)40-18(3)33/h8-12,16,21-22,24-27,35-36,38H,13-15H2,1-7H3/t16-,21-,22+,24+,25?,26+,27?,30+,31-,32+/m0/s1
InChIKeyRVYRXKACKVKMDO-NAZNIAOVSA-N
MW586.68 g/mol
LogP2.72
Rot. Bonds4

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

[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158090359) has the molecular formula C32H42O10 and a molecular weight of 586.68 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID158090359
Molecular FormulaC32H42O10
Molecular Weight586.68 g/mol
Exact Mass586.28
IUPAC Name[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](O)C2=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c3ccccc3)C3[C@@]1(C)[C@@H](C)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C
InChIInChI=1S/C32H42O10/c1-16-13-22-31(15-39-22,42-19(4)34)25-27(41-28(37)20-11-9-8-10-12-20)32(38)14-21(35)17(2)23(29(32,5)6)24(36)26(30(16,25)7)40-18(3)33/h8-12,16,21-22,24-27,35-36,38H,13-15H2,1-7H3/t16-,21-,22+,24+,25?,26+,27?,30+,31-,32+/m0/s1
InChIKeyRVYRXKACKVKMDO-NAZNIAOVSA-N
XLogP2.72
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,4S,7R,9S,10R,11R,12R,15S)-4-acetyloxy-1,11,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158549916
[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157264569
[(1S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58666206
[(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158975385
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90847509
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,15-diacetyloxy-1,9,11,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 5316346
[(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59933215
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118069122
[(1S,2S,3R,4S,7R,9R,10R,11S,12R,15S)-4-acetyloxy-10-(acetyloxymethyl)-1,9,11,12,15-pentahydroxy-14,17,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163098088
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158090359) is [(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@H]1[C@H](O)C2=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c3ccccc3)C3[C@@]1(C)[C@@H](C)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C.
What is the InChIKey of [(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is RVYRXKACKVKMDO-NAZNIAOVSA-N. The full InChI is InChI=1S/C32H42O10/c1-16-13-22-31(15-39-22,42-19(4)34)25-27(41-28(37)20-11-9-8-10-12-20)32(38)14-21(35)17(2)23(29(32,5)6)24(36)26(30(16,25)7)40-18(3)33/h8-12,16,21-22,24-27,35-36,38H,13-15H2,1-7H3/t16-,21-,22+,24+,25?,26+,27?,30+,31-,32+/m0/s1.
What are the key properties of [(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 586.68 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158090359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).