[(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate

C29H34O10 — CID 46880126

IUPAC[(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate
SMILESC=C1[C@H]2C[C@@]3(OC(=O)c4ccccc4)C(=O)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)[C@H](O)[C@@](O)(O2)[C@@H]1C3(C)C
InChIInChI=1S/C29H34O10/c1-14-17-12-28(39-23(33)16-9-7-6-8-10-16)22(32)21-26(5,24(34)29(35,38-17)20(14)25(28,3)4)18(31)11-19-27(21,13-36-19)37-15(2)30/h6-10,17-21,24,31,34-35H,1,11-13H2,2-5H3/t17-,18+,19-,20+,21+,24+,26-,27+,28-,29+/m1/s1
InChIKeyHQWQXXGEQSGADW-VQISNLGGSA-N
MW542.58 g/mol
LogP1.30
Rot. Bonds3

About [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate

[(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate (PubChem CID 46880126) has the molecular formula C29H34O10 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate
PubChem CID46880126
Molecular FormulaC29H34O10
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name[(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate
SMILESC=C1[C@H]2C[C@@]3(OC(=O)c4ccccc4)C(=O)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)[C@H](O)[C@@](O)(O2)[C@@H]1C3(C)C
InChIInChI=1S/C29H34O10/c1-14-17-12-28(39-23(33)16-9-7-6-8-10-16)22(32)21-26(5,24(34)29(35,38-17)20(14)25(28,3)4)18(31)11-19-27(21,13-36-19)37-15(2)30/h6-10,17-21,24,31,34-35H,1,11-13H2,2-5H3/t17-,18+,19-,20+,21+,24+,26-,27+,28-,29+/m1/s1
InChIKeyHQWQXXGEQSGADW-VQISNLGGSA-N
XLogP1.30
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate?
The IUPAC name of [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate (CID 46880126) is [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate.
What is the SMILES notation for [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate?
The canonical SMILES for [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate is C=C1[C@H]2C[C@@]3(OC(=O)c4ccccc4)C(=O)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)[C@H](O)[C@@](O)(O2)[C@@H]1C3(C)C.
What is the InChIKey of [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate?
The InChIKey is HQWQXXGEQSGADW-VQISNLGGSA-N. The full InChI is InChI=1S/C29H34O10/c1-14-17-12-28(39-23(33)16-9-7-6-8-10-16)22(32)21-26(5,24(34)29(35,38-17)20(14)25(28,3)4)18(31)11-19-27(21,13-36-19)37-15(2)30/h6-10,17-21,24,31,34-35H,1,11-13H2,2-5H3/t17-,18+,19-,20+,21+,24+,26-,27+,28-,29+/m1/s1.
What are the key properties of [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate?
[(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate has a molecular weight of 542.58 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,7R,9S,10S,11S,12S,14R,16S)-4-acetyloxy-9,11,12-trihydroxy-10,17,17-trimethyl-15-methylidene-2-oxo-6,13-dioxapentacyclo[12.3.1.03,10.04,7.012,16]octadecan-1-yl] benzoate is sourced from PubChem (CID 46880126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).