[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

C37H50O10 — CID 10349330

IUPAC[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@@H](C)CCCCCCC5O)O2
InChIInChI=1S/C37H50O10/c1-19(2)33-17-21(4)36-26-29(33)45-37(46-33,47-36)24(39)16-12-7-6-9-13-20(3)25-22(5)28(43-31(40)23-14-10-8-11-15-23)35(42,27(25)36)32(41)34(18-38)30(26)44-34/h8,10-11,14-15,20-22,24-30,32,38-39,41-42H,1,6-7,9,12-13,16-18H2,2-5H3/t20-,21+,22-,24?,25-,26+,27+,28-,29+,30-,32+,33+,34-,35+,36+,37?/m0/s1
InChIKeyMIQXWLWKVCOSDG-RABDJBAWSA-N
MW654.80 g/mol
LogP3.49
Rot. Bonds4

About [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate (PubChem CID 10349330) has the molecular formula C37H50O10 and a molecular weight of 654.80 g/mol. Its IUPAC name is [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
PubChem CID10349330
Molecular FormulaC37H50O10
Molecular Weight654.80 g/mol
Exact Mass654.34
IUPAC Name[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@@H](C)CCCCCCC5O)O2
InChIInChI=1S/C37H50O10/c1-19(2)33-17-21(4)36-26-29(33)45-37(46-33,47-36)24(39)16-12-7-6-9-13-20(3)25-22(5)28(43-31(40)23-14-10-8-11-15-23)35(42,27(25)36)32(41)34(18-38)30(26)44-34/h8,10-11,14-15,20-22,24-30,32,38-39,41-42H,1,6-7,9,12-13,16-18H2,2-5H3/t20-,21+,22-,24?,25-,26+,27+,28-,29+,30-,32+,33+,34-,35+,36+,37?/m0/s1
InChIKeyMIQXWLWKVCOSDG-RABDJBAWSA-N
XLogP3.49
TPSA147.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.80
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate?
The IUPAC name of [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate (CID 10349330) is [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate.
What is the SMILES notation for [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate?
The canonical SMILES for [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate is C=C(C)[C@]12C[C@@H](C)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@@H](C)CCCCCCC5O)O2.
What is the InChIKey of [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate?
The InChIKey is MIQXWLWKVCOSDG-RABDJBAWSA-N. The full InChI is InChI=1S/C37H50O10/c1-19(2)33-17-21(4)36-26-29(33)45-37(46-33,47-36)24(39)16-12-7-6-9-13-20(3)25-22(5)28(43-31(40)23-14-10-8-11-15-23)35(42,27(25)36)32(41)34(18-38)30(26)44-34/h8,10-11,14-15,20-22,24-30,32,38-39,41-42H,1,6-7,9,12-13,16-18H2,2-5H3/t20-,21+,22-,24?,25-,26+,27+,28-,29+,30-,32+,33+,34-,35+,36+,37?/m0/s1.
What are the key properties of [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate?
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate has a molecular weight of 654.80 g/mol, XLogP of 3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate is sourced from PubChem (CID 10349330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).