(2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol

C28H44O7 — CID 71661217

IUPAC(2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol
SMILESCC(C(O)C1OC2C[C@H]3C45C=CC6(CC(O)CC[C@]6(C)[C@H]4CC[C@]3(C)C2C1(C)O)OO5)C(C)(C)O
InChIInChI=1S/C28H44O7/c1-15(23(2,3)31)20(30)22-26(6,32)21-17(33-22)13-19-24(21,4)9-8-18-25(5)10-7-16(29)14-27(25)11-12-28(18,19)35-34-27/h11-12,15-22,29-32H,7-10,13-14H2,1-6H3/t15?,16?,17?,18-,19-,20?,21?,22?,24+,25-,26?,27?,28?/m1/s1
InChIKeyHSENTSRDHIZQCA-IYBZTIBRSA-N
MW492.65 g/mol
LogP2.89
Rot. Bonds3

About (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol

(2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol (PubChem CID 71661217) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol.

Molecular Properties

Compound Name(2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol
PubChem CID71661217
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name(2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol
SMILESCC(C(O)C1OC2C[C@H]3C45C=CC6(CC(O)CC[C@]6(C)[C@H]4CC[C@]3(C)C2C1(C)O)OO5)C(C)(C)O
InChIInChI=1S/C28H44O7/c1-15(23(2,3)31)20(30)22-26(6,32)21-17(33-22)13-19-24(21,4)9-8-18-25(5)10-7-16(29)14-27(25)11-12-28(18,19)35-34-27/h11-12,15-22,29-32H,7-10,13-14H2,1-6H3/t15?,16?,17?,18-,19-,20?,21?,22?,24+,25-,26?,27?,28?/m1/s1
InChIKeyHSENTSRDHIZQCA-IYBZTIBRSA-N
XLogP2.89
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol?
The IUPAC name of (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol (CID 71661217) is (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol.
What is the SMILES notation for (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol?
The canonical SMILES for (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol is CC(C(O)C1OC2C[C@H]3C45C=CC6(CC(O)CC[C@]6(C)[C@H]4CC[C@]3(C)C2C1(C)O)OO5)C(C)(C)O.
What is the InChIKey of (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol?
The InChIKey is HSENTSRDHIZQCA-IYBZTIBRSA-N. The full InChI is InChI=1S/C28H44O7/c1-15(23(2,3)31)20(30)22-26(6,32)21-17(33-22)13-19-24(21,4)9-8-18-25(5)10-7-16(29)14-27(25)11-12-28(18,19)35-34-27/h11-12,15-22,29-32H,7-10,13-14H2,1-6H3/t15?,16?,17?,18-,19-,20?,21?,22?,24+,25-,26?,27?,28?/m1/s1.
What are the key properties of (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol?
(2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol has a molecular weight of 492.65 g/mol, XLogP of 2.89, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol is sourced from PubChem (CID 71661217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).