(1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one

C28H31N3O5 — CID 71747320

IUPAC(1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=C[C@@H](n4cc(-c5ccccc5)nn4)C(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIInChI=1S/C28H31N3O5/c1-15-17-9-10-19-26-12-11-20(31-13-18(29-30-31)16-7-5-4-6-8-16)25(2,3)21(26)24(34)28(35,36-14-26)27(19,22(15)32)23(17)33/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
InChIKeyFTERLPYBNYKUKJ-RMRKSAIDSA-N
MW489.57 g/mol
LogP2.29
Rot. Bonds2

About (1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one

(1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one (PubChem CID 71747320) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is (1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one.

Molecular Properties

Compound Name(1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one
PubChem CID71747320
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name(1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=C[C@@H](n4cc(-c5ccccc5)nn4)C(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIInChI=1S/C28H31N3O5/c1-15-17-9-10-19-26-12-11-20(31-13-18(29-30-31)16-7-5-4-6-8-16)25(2,3)21(26)24(34)28(35,36-14-26)27(19,22(15)32)23(17)33/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
InChIKeyFTERLPYBNYKUKJ-RMRKSAIDSA-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,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one with MolForge

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Related Compounds

(1R,2S,5S,8R,9R,13S,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(4-phenyltriazol-1-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one
CID 134146848
(1R,2S,5S,8R,9S,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]octadecan-7-one
CID 155513716
(1S,2S,3S,5S,8S,9R,11R,16S,18R)-16-[2-(4-benzyltriazol-1-yl)ethoxy]-3,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 145982665
(1S,2S,3S,5S,8S,9R,11R,16S,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-16-[2-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 145982749
(1S,2S,3S,5S,8S,9R,11R,16S,18R)-16-[2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]ethoxy]-3,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 145983479
(1S,2S,3S,5S,8S,9R,11R,16S,18R)-16-[2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethoxy]-3,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 145983873
(1S,2S,3S,5S,8S,9R,11R,16S,18R)-16-[2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]ethoxy]-3,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 145985139
(1S,2S,3S,5S,8S,9R,11R,16S,18R)-16-[2-(1-benzyltriazol-4-yl)ethoxy]-3,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 145986050
(1R,2S,5S,8R,9R,13R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(4-phenyltriazol-1-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one
CID 71747318
(1R,2S,5S,8R,9S,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 71747319
(1S,2S,5S,8R,9R,13R,14S,15R,18S,19S)-18-[4-(4-tert-butylphenyl)triazol-1-yl]-14,19-dihydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-7-one
CID 71747491
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-14-[4-(4-tert-butylphenyl)triazol-1-yl]-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 71747492

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one?
The IUPAC name of (1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one (CID 71747320) is (1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one.
What is the SMILES notation for (1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one?
The canonical SMILES for (1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one is C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=C[C@@H](n4cc(-c5ccccc5)nn4)C(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2.
What is the InChIKey of (1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one?
The InChIKey is FTERLPYBNYKUKJ-RMRKSAIDSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-15-17-9-10-19-26-12-11-20(31-13-18(29-30-31)16-7-5-4-6-8-16)25(2,3)21(26)24(34)28(35,36-14-26)27(19,22(15)32)23(17)33/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,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one?
(1R,2S,5S,8R,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-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,9S,10S,11R,13R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-13-(4-phenyltriazol-1-yl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one is sourced from PubChem (CID 71747320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).