[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C29H36O11 — CID 10370566

IUPAC[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(CO)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C29H36O11/c1-14-17(32)11-29(37)24(39-25(36)16-8-6-5-7-9-16)22-27(12-30,23(35)21(34)20(14)26(29,3)4)18(33)10-19-28(22,13-38-19)40-15(2)31/h5-9,17-19,21-22,24,30,32-34,37H,10-13H2,1-4H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
InChIKeyLCBRTOBUIDCSID-ZHPRIASZSA-N
MW560.60 g/mol
LogP0.05
Rot. Bonds4

About [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10370566) has the molecular formula C29H36O11 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID10370566
Molecular FormulaC29H36O11
Molecular Weight560.60 g/mol
Exact Mass560.23
IUPAC Name[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(CO)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C29H36O11/c1-14-17(32)11-29(37)24(39-25(36)16-8-6-5-7-9-16)22-27(12-30,23(35)21(34)20(14)26(29,3)4)18(33)10-19-28(22,13-38-19)40-15(2)31/h5-9,17-19,21-22,24,30,32-34,37H,10-13H2,1-4H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
InChIKeyLCBRTOBUIDCSID-ZHPRIASZSA-N
XLogP0.05
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 ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10370566) is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(CO)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is LCBRTOBUIDCSID-ZHPRIASZSA-N. The full InChI is InChI=1S/C29H36O11/c1-14-17(32)11-29(37)24(39-25(36)16-8-6-5-7-9-16)22-27(12-30,23(35)21(34)20(14)26(29,3)4)18(33)10-19-28(22,13-38-19)40-15(2)31/h5-9,17-19,21-22,24,30,32-34,37H,10-13H2,1-4H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 560.60 g/mol, XLogP of 0.05, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 10370566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).