[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate

C37H46O11 — CID 127040506

IUPAC[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
SMILESC=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@]34OC5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2
InChIInChI=1S/C37H46O11/c1-20(2)33-17-23(18-42-29(39)22-14-10-8-11-15-22)36-25-27(33)44-35(47-33,48-36)16-12-7-5-6-9-13-21(3)24-26(36)37(31(41)45-32(24,4)46-37)30(40)34(19-38)28(25)43-34/h8,10-11,14-15,21,23-28,30,38,40H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,23-,24+,25+,26-,27+,28-,30+,32-,33+,34-,35?,36+,37-/m0/s1
InChIKeyATEJNOOTFRNGFH-FWGDLPMHSA-N
MW666.76 g/mol
LogP3.79
Rot. Bonds5

About [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate

[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate (PubChem CID 127040506) has the molecular formula C37H46O11 and a molecular weight of 666.76 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
PubChem CID127040506
Molecular FormulaC37H46O11
Molecular Weight666.76 g/mol
Exact Mass666.30
IUPAC Name[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
SMILESC=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@]34OC5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2
InChIInChI=1S/C37H46O11/c1-20(2)33-17-23(18-42-29(39)22-14-10-8-11-15-22)36-25-27(33)44-35(47-33,48-36)16-12-7-5-6-9-13-21(3)24-26(36)37(31(41)45-32(24,4)46-37)30(40)34(19-38)28(25)43-34/h8,10-11,14-15,21,23-28,30,38,40H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,23-,24+,25+,26-,27+,28-,30+,32-,33+,34-,35?,36+,37-/m0/s1
InChIKeyATEJNOOTFRNGFH-FWGDLPMHSA-N
XLogP3.79
TPSA142.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate?
The IUPAC name of [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate (CID 127040506) is [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate.
What is the SMILES notation for [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate?
The canonical SMILES for [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate is C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@]34OC5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2.
What is the InChIKey of [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate?
The InChIKey is ATEJNOOTFRNGFH-FWGDLPMHSA-N. The full InChI is InChI=1S/C37H46O11/c1-20(2)33-17-23(18-42-29(39)22-14-10-8-11-15-22)36-25-27(33)44-35(47-33,48-36)16-12-7-5-6-9-13-21(3)24-26(36)37(31(41)45-32(24,4)46-37)30(40)34(19-38)28(25)43-34/h8,10-11,14-15,21,23-28,30,38,40H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,23-,24+,25+,26-,27+,28-,30+,32-,33+,34-,35?,36+,37-/m0/s1.
What are the key properties of [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate?
[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate has a molecular weight of 666.76 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate is sourced from PubChem (CID 127040506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).