[(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate

C27H34O9 — CID 44560342

IUPAC[(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate
SMILESCC1=C2[C@@]3(O)C(=O)OC(C)(C)[C@]2(CC1)C(O)C1[C@](O)(CO)[C@@H](OC(=O)c2ccccc2)C[C@H](O)[C@]13C
InChIInChI=1S/C27H34O9/c1-14-10-11-25-18(14)27(34,22(32)36-23(25,2)3)24(4)16(29)12-17(26(33,13-28)19(24)20(25)30)35-21(31)15-8-6-5-7-9-15/h5-9,16-17,19-20,28-30,33-34H,10-13H2,1-4H3/t16-,17-,19?,20?,24+,25-,26-,27+/m0/s1
InChIKeyOGIGMYJQHAPONF-CRCIPKIGSA-N
MW502.56 g/mol
LogP0.86
Rot. Bonds3

About [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate

[(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate (PubChem CID 44560342) has the molecular formula C27H34O9 and a molecular weight of 502.56 g/mol. Its IUPAC name is [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate
PubChem CID44560342
Molecular FormulaC27H34O9
Molecular Weight502.56 g/mol
Exact Mass502.22
IUPAC Name[(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate
SMILESCC1=C2[C@@]3(O)C(=O)OC(C)(C)[C@]2(CC1)C(O)C1[C@](O)(CO)[C@@H](OC(=O)c2ccccc2)C[C@H](O)[C@]13C
InChIInChI=1S/C27H34O9/c1-14-10-11-25-18(14)27(34,22(32)36-23(25,2)3)24(4)16(29)12-17(26(33,13-28)19(24)20(25)30)35-21(31)15-8-6-5-7-9-15/h5-9,16-17,19-20,28-30,33-34H,10-13H2,1-4H3/t16-,17-,19?,20?,24+,25-,26-,27+/m0/s1
InChIKeyOGIGMYJQHAPONF-CRCIPKIGSA-N
XLogP0.86
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate?
The IUPAC name of [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate (CID 44560342) is [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate is CC1=C2[C@@]3(O)C(=O)OC(C)(C)[C@]2(CC1)C(O)C1[C@](O)(CO)[C@@H](OC(=O)c2ccccc2)C[C@H](O)[C@]13C.
What is the InChIKey of [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate?
The InChIKey is OGIGMYJQHAPONF-CRCIPKIGSA-N. The full InChI is InChI=1S/C27H34O9/c1-14-10-11-25-18(14)27(34,22(32)36-23(25,2)3)24(4)16(29)12-17(26(33,13-28)19(24)20(25)30)35-21(31)15-8-6-5-7-9-15/h5-9,16-17,19-20,28-30,33-34H,10-13H2,1-4H3/t16-,17-,19?,20?,24+,25-,26-,27+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate?
[(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate has a molecular weight of 502.56 g/mol, XLogP of 0.86, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,7S,8S,9S)-2,4,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-5-yl] benzoate is sourced from PubChem (CID 44560342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).