(1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one

C28H31N3O5 — CID 140709391

IUPAC(1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1C(C)(C)C=C[C@@H]2n1cc(-c2ccccc2)nn1
InChIInChI=1S/C28H31N3O5/c1-15-17-9-10-19-26-14-36-28(35,27(19,22(15)32)23(17)33)24(34)21(26)25(2,3)12-11-20(26)31-13-18(29-30-31)16-7-5-4-6-8-16/h4-8,11-13,17,19-21,23-24,33-35H,1,9-10,14H2,2-3H3/t17-,19-,20-,21+,23+,24-,26+,27-,28?/m0/s1
InChIKeyKBIDHJWJQFXYPB-CMRYUCJVSA-N
MW489.57 g/mol
LogP2.29
Rot. Bonds2

About (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one

(1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one (PubChem CID 140709391) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one.

Molecular Properties

Compound Name(1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one
PubChem CID140709391
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name(1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1C(C)(C)C=C[C@@H]2n1cc(-c2ccccc2)nn1
InChIInChI=1S/C28H31N3O5/c1-15-17-9-10-19-26-14-36-28(35,27(19,22(15)32)23(17)33)24(34)21(26)25(2,3)12-11-20(26)31-13-18(29-30-31)16-7-5-4-6-8-16/h4-8,11-13,17,19-21,23-24,33-35H,1,9-10,14H2,2-3H3/t17-,19-,20-,21+,23+,24-,26+,27-,28?/m0/s1
InChIKeyKBIDHJWJQFXYPB-CMRYUCJVSA-N
XLogP2.29
TPSA117.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one?
The IUPAC name of (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one (CID 140709391) is (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one.
What is the SMILES notation for (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one?
The canonical SMILES for (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one is C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1C(C)(C)C=C[C@@H]2n1cc(-c2ccccc2)nn1.
What is the InChIKey of (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one?
The InChIKey is KBIDHJWJQFXYPB-CMRYUCJVSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-15-17-9-10-19-26-14-36-28(35,27(19,22(15)32)23(17)33)24(34)21(26)25(2,3)12-11-20(26)31-13-18(29-30-31)16-7-5-4-6-8-16/h4-8,11-13,17,19-21,23-24,33-35H,1,9-10,14H2,2-3H3/t17-,19-,20-,21+,23+,24-,26+,27-,28?/m0/s1.
What are the key properties of (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one?
(1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one has a molecular weight of 489.57 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-15-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-one is sourced from PubChem (CID 140709391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).