(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

C31H35N3O5 — CID 71747318

IUPAC(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
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@]25OC[C@]2([C@@H](n6cc(-c7ccccc7)nn6)C=CC(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C31H35N3O5/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/h6-10,13-15,19,21-23,25-26,36H,1,11-12,16H2,2-5H3/t19-,21-,22-,23+,25-,26+,29+,30-,31-/m0/s1
InChIKeyYUPPSYZRNIMACZ-KMJQJSQOSA-N
MW529.64 g/mol
LogP4.09
Rot. Bonds2

About (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

(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 (PubChem CID 71747318) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71747318
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name(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
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@]25OC[C@]2([C@@H](n6cc(-c7ccccc7)nn6)C=CC(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C31H35N3O5/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/h6-10,13-15,19,21-23,25-26,36H,1,11-12,16H2,2-5H3/t19-,21-,22-,23+,25-,26+,29+,30-,31-/m0/s1
InChIKeyYUPPSYZRNIMACZ-KMJQJSQOSA-N
XLogP4.09
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@]25OC[C@]2([C@@H](n6cc(-c7ccccc7)nn6)C=CC(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14.
What is the InChIKey of (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?
The InChIKey is YUPPSYZRNIMACZ-KMJQJSQOSA-N. The full InChI is InChI=1S/C31H35N3O5/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/h6-10,13-15,19,21-23,25-26,36H,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,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?
(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 has a molecular weight of 529.64 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71747318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).