(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol

C34H54O11 — CID 102423648

IUPAC(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol
SMILESC[C@@]12CC[C@]3(C)O[C@]4(C)C[C@@H]5O[C@@H]6C[C@H](O)[C@@](C)(CO)O[C@H]6/C=C\C[C@H]5O[C@H]4C[C@H]3O[C@H]1C[C@@]1(C)O[C@@](C)(CO)[C@H](O)C[C@@H]1O2
InChIInChI=1S/C34H54O11/c1-29-10-11-30(2)25(41-28(29)16-32(4)27(43-29)13-24(38)34(6,18-36)45-32)14-26-31(3,44-30)15-22-19(40-26)8-7-9-20-21(39-22)12-23(37)33(5,17-35)42-20/h7,9,19-28,35-38H,8,10-18H2,1-6H3/b9-7-/t19-,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+/m1/s1
InChIKeyVCXLBSNRGUJJSQ-NQHQEUGQSA-N
MW638.80 g/mol
LogP2.08
Rot. Bonds2

About (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol

(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol (PubChem CID 102423648) has the molecular formula C34H54O11 and a molecular weight of 638.80 g/mol. Its IUPAC name is (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol.

Molecular Properties

Compound Name(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol
PubChem CID102423648
Molecular FormulaC34H54O11
Molecular Weight638.80 g/mol
Exact Mass638.37
IUPAC Name(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol
SMILESC[C@@]12CC[C@]3(C)O[C@]4(C)C[C@@H]5O[C@@H]6C[C@H](O)[C@@](C)(CO)O[C@H]6/C=C\C[C@H]5O[C@H]4C[C@H]3O[C@H]1C[C@@]1(C)O[C@@](C)(CO)[C@H](O)C[C@@H]1O2
InChIInChI=1S/C34H54O11/c1-29-10-11-30(2)25(41-28(29)16-32(4)27(43-29)13-24(38)34(6,18-36)45-32)14-26-31(3,44-30)15-22-19(40-26)8-7-9-20-21(39-22)12-23(37)33(5,17-35)42-20/h7,9,19-28,35-38H,8,10-18H2,1-6H3/b9-7-/t19-,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+/m1/s1
InChIKeyVCXLBSNRGUJJSQ-NQHQEUGQSA-N
XLogP2.08
TPSA145.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol?
The IUPAC name of (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol (CID 102423648) is (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol.
What is the SMILES notation for (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol?
The canonical SMILES for (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol is C[C@@]12CC[C@]3(C)O[C@]4(C)C[C@@H]5O[C@@H]6C[C@H](O)[C@@](C)(CO)O[C@H]6/C=C\C[C@H]5O[C@H]4C[C@H]3O[C@H]1C[C@@]1(C)O[C@@](C)(CO)[C@H](O)C[C@@H]1O2.
What is the InChIKey of (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol?
The InChIKey is VCXLBSNRGUJJSQ-NQHQEUGQSA-N. The full InChI is InChI=1S/C34H54O11/c1-29-10-11-30(2)25(41-28(29)16-32(4)27(43-29)13-24(38)34(6,18-36)45-32)14-26-31(3,44-30)15-22-19(40-26)8-7-9-20-21(39-22)12-23(37)33(5,17-35)42-20/h7,9,19-28,35-38H,8,10-18H2,1-6H3/b9-7-/t19-,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+/m1/s1.
What are the key properties of (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol?
(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol has a molecular weight of 638.80 g/mol, XLogP of 2.08, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol is sourced from PubChem (CID 102423648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).