(1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol

C27H44O4 — CID 11327943

IUPAC(1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C
InChIInChI=1S/C27H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-21-13-22(29)26(30)14-18(28)11-12-25(26,5)27(21)23(31-27)15-24(19,20)4/h13,16-20,22-23,28-30H,6-12,14-15H2,1-5H3/t17-,18+,19-,20+,22-,23-,24-,25+,26+,27+/m1/s1
InChIKeyHJWIFUYWCCWKOA-QGRYAOFKSA-N
MW432.65 g/mol
LogP4.61
Rot. Bonds5

About (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol

(1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol (PubChem CID 11327943) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol.

Molecular Properties

Compound Name(1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
PubChem CID11327943
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C
InChIInChI=1S/C27H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-21-13-22(29)26(30)14-18(28)11-12-25(26,5)27(21)23(31-27)15-24(19,20)4/h13,16-20,22-23,28-30H,6-12,14-15H2,1-5H3/t17-,18+,19-,20+,22-,23-,24-,25+,26+,27+/m1/s1
InChIKeyHJWIFUYWCCWKOA-QGRYAOFKSA-N
XLogP4.61
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol?
The IUPAC name of (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol (CID 11327943) is (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol.
What is the SMILES notation for (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol?
The canonical SMILES for (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C.
What is the InChIKey of (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol?
The InChIKey is HJWIFUYWCCWKOA-QGRYAOFKSA-N. The full InChI is InChI=1S/C27H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-21-13-22(29)26(30)14-18(28)11-12-25(26,5)27(21)23(31-27)15-24(19,20)4/h13,16-20,22-23,28-30H,6-12,14-15H2,1-5H3/t17-,18+,19-,20+,22-,23-,24-,25+,26+,27+/m1/s1.
What are the key properties of (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol?
(1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol has a molecular weight of 432.65 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol is sourced from PubChem (CID 11327943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).