[(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate

C29H36O11 — CID 46880127

IUPAC[(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate
SMILESC=C1[C@H]2C[C@@]3(OC(=O)c4ccccc4)C(=O)[C@@H]4[C@](O)(COC(C)=O)[C@@H](O)C[C@H](O)[C@@]4(C)[C@H](O)[C@@](O)(O2)[C@@H]1C3(C)C
InChIInChI=1S/C29H36O11/c1-14-17-12-28(40-23(34)16-9-7-6-8-10-16)22(33)21-26(5,24(35)29(37,39-17)20(14)25(28,3)4)18(31)11-19(32)27(21,36)13-38-15(2)30/h6-10,17-21,24,31-32,35-37H,1,11-13H2,2-5H3/t17-,18+,19+,20+,21+,24+,26-,27+,28-,29+/m1/s1
InChIKeyIWNJXJOGOHJMPM-ZMDWXBMUSA-N
MW560.60 g/mol
LogP0.26
Rot. Bonds4

About [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate

[(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate (PubChem CID 46880127) has the molecular formula C29H36O11 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate.

Molecular Properties

Compound Name[(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate
PubChem CID46880127
Molecular FormulaC29H36O11
Molecular Weight560.60 g/mol
Exact Mass560.23
IUPAC Name[(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate
SMILESC=C1[C@H]2C[C@@]3(OC(=O)c4ccccc4)C(=O)[C@@H]4[C@](O)(COC(C)=O)[C@@H](O)C[C@H](O)[C@@]4(C)[C@H](O)[C@@](O)(O2)[C@@H]1C3(C)C
InChIInChI=1S/C29H36O11/c1-14-17-12-28(40-23(34)16-9-7-6-8-10-16)22(33)21-26(5,24(35)29(37,39-17)20(14)25(28,3)4)18(31)11-19(32)27(21,36)13-38-15(2)30/h6-10,17-21,24,31-32,35-37H,1,11-13H2,2-5H3/t17-,18+,19+,20+,21+,24+,26-,27+,28-,29+/m1/s1
InChIKeyIWNJXJOGOHJMPM-ZMDWXBMUSA-N
XLogP0.26
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate?
The IUPAC name of [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate (CID 46880127) is [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate.
What is the SMILES notation for [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate?
The canonical SMILES for [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate is C=C1[C@H]2C[C@@]3(OC(=O)c4ccccc4)C(=O)[C@@H]4[C@](O)(COC(C)=O)[C@@H](O)C[C@H](O)[C@@]4(C)[C@H](O)[C@@](O)(O2)[C@@H]1C3(C)C.
What is the InChIKey of [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate?
The InChIKey is IWNJXJOGOHJMPM-ZMDWXBMUSA-N. The full InChI is InChI=1S/C29H36O11/c1-14-17-12-28(40-23(34)16-9-7-6-8-10-16)22(33)21-26(5,24(35)29(37,39-17)20(14)25(28,3)4)18(31)11-19(32)27(21,36)13-38-15(2)30/h6-10,17-21,24,31-32,35-37H,1,11-13H2,2-5H3/t17-,18+,19+,20+,21+,24+,26-,27+,28-,29+/m1/s1.
What are the key properties of [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate?
[(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate has a molecular weight of 560.60 g/mol, XLogP of 0.26, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,5S,6S,8S,9S,10S,12S,14S)-9-(acetyloxymethyl)-3,4,6,8,9-pentahydroxy-5,13,13-trimethyl-15-methylidene-11-oxo-2-oxatetracyclo[10.3.1.03,14.05,10]hexadecan-12-yl] benzoate is sourced from PubChem (CID 46880127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).