[(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol

C34H50O4 — CID 10768357

IUPAC[(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol
SMILESCC12[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4[C@@H]4CC[C@H]5C(CO)C4CO)[C@@H]3C1(C)[C@@H]1[C@@H]3C[C@@H]([C@H]4[C@H]5CC[C@H]([C@@H](CO)[C@@H]5CO)[C@@H]34)[C@@H]12
InChIInChI=1S/C34H50O4/c1-33-29-17-7-19(27-15-5-3-13(25(17)27)21(9-35)23(15)11-37)31(29)34(33,2)32-20-8-18(30(32)33)26-14-4-6-16(28(20)26)24(12-38)22(14)10-36/h13-32,35-38H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22?,23-,24?,25+,26-,27-,28+,29-,30+,31+,32-,33?,34?/m1/s1
InChIKeyGAUDNTXFWURYRP-HTOXWXIASA-N
MW522.77 g/mol
LogP3.77
Rot. Bonds4

About [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol

[(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol (PubChem CID 10768357) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol.

Molecular Properties

Compound Name[(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol
PubChem CID10768357
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Name[(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol
SMILESCC12[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4[C@@H]4CC[C@H]5C(CO)C4CO)[C@@H]3C1(C)[C@@H]1[C@@H]3C[C@@H]([C@H]4[C@H]5CC[C@H]([C@@H](CO)[C@@H]5CO)[C@@H]34)[C@@H]12
InChIInChI=1S/C34H50O4/c1-33-29-17-7-19(27-15-5-3-13(25(17)27)21(9-35)23(15)11-37)31(29)34(33,2)32-20-8-18(30(32)33)26-14-4-6-16(28(20)26)24(12-38)22(14)10-36/h13-32,35-38H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22?,23-,24?,25+,26-,27-,28+,29-,30+,31+,32-,33?,34?/m1/s1
InChIKeyGAUDNTXFWURYRP-HTOXWXIASA-N
XLogP3.77
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.77
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol?
The IUPAC name of [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol (CID 10768357) is [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol.
What is the SMILES notation for [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol?
The canonical SMILES for [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol is CC12[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4[C@@H]4CC[C@H]5C(CO)C4CO)[C@@H]3C1(C)[C@@H]1[C@@H]3C[C@@H]([C@H]4[C@H]5CC[C@H]([C@@H](CO)[C@@H]5CO)[C@@H]34)[C@@H]12.
What is the InChIKey of [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol?
The InChIKey is GAUDNTXFWURYRP-HTOXWXIASA-N. The full InChI is InChI=1S/C34H50O4/c1-33-29-17-7-19(27-15-5-3-13(25(17)27)21(9-35)23(15)11-37)31(29)34(33,2)32-20-8-18(30(32)33)26-14-4-6-16(28(20)26)24(12-38)22(14)10-36/h13-32,35-38H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22?,23-,24?,25+,26-,27-,28+,29-,30+,31+,32-,33?,34?/m1/s1.
What are the key properties of [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol?
[(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol has a molecular weight of 522.77 g/mol, XLogP of 3.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol is sourced from PubChem (CID 10768357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).