(1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one

C31H37N3O5 — CID 129024698

IUPAC(1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)OC25OC[C@]2([C@@H](N6C=C(c7ccccc7)NN6)C=CC(C)(C)[C@H]2C5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C31H37N3O5/c1-17-19-11-12-21-29-16-37-31(30(21,24(17)35)26(19)38-28(4,5)39-31)25(36)23(29)27(2,3)14-13-22(29)34-15-20(32-33-34)18-9-7-6-8-10-18/h6-10,13-15,19,21-23,25-26,32-33,36H,1,11-12,16H2,2-5H3/t19-,21-,22-,23+,25?,26+,29+,30-,31?/m0/s1
InChIKeyCEQJTZQCZZOSBI-MBCOCSFSSA-N
MW531.65 g/mol
LogP3.28
Rot. Bonds2

About (1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one

(1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one (PubChem CID 129024698) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is (1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one.

Molecular Properties

Compound Name(1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one
PubChem CID129024698
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name(1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)OC25OC[C@]2([C@@H](N6C=C(c7ccccc7)NN6)C=CC(C)(C)[C@H]2C5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C31H37N3O5/c1-17-19-11-12-21-29-16-37-31(30(21,24(17)35)26(19)38-28(4,5)39-31)25(36)23(29)27(2,3)14-13-22(29)34-15-20(32-33-34)18-9-7-6-8-10-18/h6-10,13-15,19,21-23,25-26,32-33,36H,1,11-12,16H2,2-5H3/t19-,21-,22-,23+,25?,26+,29+,30-,31?/m0/s1
InChIKeyCEQJTZQCZZOSBI-MBCOCSFSSA-N
XLogP3.28
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.28
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,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-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

Related Compounds

(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
(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
CID 129024391
(1S,2S,5S,8R,9R,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 121262600
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,5S,8R,9R,13R,14S,15R,19S)-19-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7-oxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-yl]oxy]oxan-3-yl] acetate
CID 101199245
(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 121262643
(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
CID 121262669
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-9,10,14,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 121250141
[(1S,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 44585564
[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate
CID 132606866
(1S,5S,10S,11R,15R,18R)-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 162698285
(1S,2S,9R,10S,11R,15S,18R)-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 44891247
(18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 162899599

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one?
The IUPAC name of (1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one (CID 129024698) is (1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one.
What is the SMILES notation for (1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one?
The canonical SMILES for (1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one is C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)OC25OC[C@]2([C@@H](N6C=C(c7ccccc7)NN6)C=CC(C)(C)[C@H]2C5O)[C@@H]3CC[C@@H]14.
What is the InChIKey of (1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one?
The InChIKey is CEQJTZQCZZOSBI-MBCOCSFSSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-17-19-11-12-21-29-16-37-31(30(21,24(17)35)26(19)38-28(4,5)39-31)25(36)23(29)27(2,3)14-13-22(29)34-15-20(32-33-34)18-9-7-6-8-10-18/h6-10,13-15,19,21-23,25-26,32-33,36H,1,11-12,16H2,2-5H3/t19-,21-,22-,23+,25?,26+,29+,30-,31?/m0/s1.
What are the key properties of (1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one?
(1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one has a molecular weight of 531.65 g/mol, XLogP of 3.28, 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,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one is sourced from PubChem (CID 129024698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).