[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate

C29H34O9 — CID 162906870

IUPAC[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H]3OC(C)(C)[C@@]4(C[C@H](O)C(C)=C34)[C@@H](OC(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C29H34O9/c1-14-17(31)12-28-20(14)21(38-26(28,3)4)23(33)27(5)18(32)11-19-29(13-35-19,37-15(2)30)22(27)24(28)36-25(34)16-9-7-6-8-10-16/h6-10,17-19,21-22,24,31-32H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,24-,27+,28+,29-/m0/s1
InChIKeyCSFNFRASRALBBG-MCMKKMNGSA-N
MW526.58 g/mol
LogP2.13
Rot. Bonds3

About [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate

[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate (PubChem CID 162906870) has the molecular formula C29H34O9 and a molecular weight of 526.58 g/mol. Its IUPAC name is [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
PubChem CID162906870
Molecular FormulaC29H34O9
Molecular Weight526.58 g/mol
Exact Mass526.22
IUPAC Name[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H]3OC(C)(C)[C@@]4(C[C@H](O)C(C)=C34)[C@@H](OC(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C29H34O9/c1-14-17(31)12-28-20(14)21(38-26(28,3)4)23(33)27(5)18(32)11-19-29(13-35-19,37-15(2)30)22(27)24(28)36-25(34)16-9-7-6-8-10-16/h6-10,17-19,21-22,24,31-32H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,24-,27+,28+,29-/m0/s1
InChIKeyCSFNFRASRALBBG-MCMKKMNGSA-N
XLogP2.13
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(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
[(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
[(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,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,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,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163659547
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157406057
[(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
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate?
The IUPAC name of [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate (CID 162906870) is [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H]3OC(C)(C)[C@@]4(C[C@H](O)C(C)=C34)[C@@H](OC(=O)c3ccccc3)[C@H]21.
What is the InChIKey of [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate?
The InChIKey is CSFNFRASRALBBG-MCMKKMNGSA-N. The full InChI is InChI=1S/C29H34O9/c1-14-17(31)12-28-20(14)21(38-26(28,3)4)23(33)27(5)18(32)11-19-29(13-35-19,37-15(2)30)22(27)24(28)36-25(34)16-9-7-6-8-10-16/h6-10,17-19,21-22,24,31-32H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,24-,27+,28+,29-/m0/s1.
What are the key properties of [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate?
[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate has a molecular weight of 526.58 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate is sourced from PubChem (CID 162906870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).