[(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

C30H34O12 — CID 15974507

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](O)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C30H34O12/c1-13-18-20(34)22(35)28(5)16(32)11-17-29(12-38-17,41-14(2)31)21(28)24(39-25(36)15-9-7-6-8-10-15)30(27(18,3)4)23(19(13)33)40-26(37)42-30/h6-10,16-17,19-21,23-24,32-34H,11-12H2,1-5H3/t16-,17+,19-,20+,21-,23-,24-,28+,29-,30+/m0/s1
InChIKeyQQLGEYFNNHVBIG-DCVHFNCDSA-N
MW586.59 g/mol
LogP1.23
Rot. Bonds3

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (PubChem CID 15974507) has the molecular formula C30H34O12 and a molecular weight of 586.59 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
PubChem CID15974507
Molecular FormulaC30H34O12
Molecular Weight586.59 g/mol
Exact Mass586.21
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](O)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C30H34O12/c1-13-18-20(34)22(35)28(5)16(32)11-17-29(12-38-17,41-14(2)31)21(28)24(39-25(36)15-9-7-6-8-10-15)30(27(18,3)4)23(19(13)33)40-26(37)42-30/h6-10,16-17,19-21,23-24,32-34H,11-12H2,1-5H3/t16-,17+,19-,20+,21-,23-,24-,28+,29-,30+/m0/s1
InChIKeyQQLGEYFNNHVBIG-DCVHFNCDSA-N
XLogP1.23
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9,15-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10R,12R,15R,16S)-4,12-diacetyloxy-15-hydroxy-9,10,14,20,20-pentamethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 158536837
[(1R,2S,3R,4S,7S,9S,10R,12R,15R,16S)-4-acetyloxy-1,9,12,15,16-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 162964655
[(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 10146935
[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 11400294
[(1S,3S,4S,10S)-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 129316875
[(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
[(2S,3S,9S,10S,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 163285153
[(1S,2S,3R,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;tricosakis(yttrium)
CID 59245115
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 59060242
[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70958803
[(1S,2S,3R,4S,7R,9R,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129012168

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (CID 15974507) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](O)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?
The InChIKey is QQLGEYFNNHVBIG-DCVHFNCDSA-N. The full InChI is InChI=1S/C30H34O12/c1-13-18-20(34)22(35)28(5)16(32)11-17-29(12-38-17,41-14(2)31)21(28)24(39-25(36)15-9-7-6-8-10-15)30(27(18,3)4)23(19(13)33)40-26(37)42-30/h6-10,16-17,19-21,23-24,32-34H,11-12H2,1-5H3/t16-,17+,19-,20+,21-,23-,24-,28+,29-,30+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate has a molecular weight of 586.59 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S,16S)-4-acetyloxy-9,12,15-trihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is sourced from PubChem (CID 15974507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).