(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

C35H45N3O6 — CID 121262600

IUPAC(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
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)OC25OC[C@]2([C@H](O)[C@@H](n6cc(-c7ccc(C(C)(C)C)cc7)nn6)CC(C)(C)[C@H]2C5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C35H45N3O6/c1-18-21-13-14-24-33-17-42-35(34(24,26(18)39)29(21)43-32(7,8)44-35)28(41)25(33)31(5,6)15-23(27(33)40)38-16-22(36-37-38)19-9-11-20(12-10-19)30(2,3)4/h9-12,16,21,23-25,27-29,40-41H,1,13-15,17H2,2-8H3/t21-,23-,24-,25+,27+,28?,29+,33-,34-,35?/m0/s1
InChIKeyYUGGILRYKMHEGU-JCZWFCLVSA-N
MW603.76 g/mol
LogP4.58
Rot. Bonds2

About (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

(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 (PubChem CID 121262600) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121262600
Molecular FormulaC35H45N3O6
Molecular Weight603.76 g/mol
Exact Mass603.33
IUPAC Name(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
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)OC25OC[C@]2([C@H](O)[C@@H](n6cc(-c7ccc(C(C)(C)C)cc7)nn6)CC(C)(C)[C@H]2C5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C35H45N3O6/c1-18-21-13-14-24-33-17-42-35(34(24,26(18)39)29(21)43-32(7,8)44-35)28(41)25(33)31(5,6)15-23(27(33)40)38-16-22(36-37-38)19-9-11-20(12-10-19)30(2,3)4/h9-12,16,21,23-25,27-29,40-41H,1,13-15,17H2,2-8H3/t21-,23-,24-,25+,27+,28?,29+,33-,34-,35?/m0/s1
InChIKeyYUGGILRYKMHEGU-JCZWFCLVSA-N
XLogP4.58
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)OC25OC[C@]2([C@H](O)[C@@H](n6cc(-c7ccc(C(C)(C)C)cc7)nn6)CC(C)(C)[C@H]2C5O)[C@@H]3CC[C@@H]14.
What is the InChIKey of (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?
The InChIKey is YUGGILRYKMHEGU-JCZWFCLVSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-18-21-13-14-24-33-17-42-35(34(24,26(18)39)29(21)43-32(7,8)44-35)28(41)25(33)31(5,6)15-23(27(33)40)38-16-22(36-37-38)19-9-11-20(12-10-19)30(2,3)4/h9-12,16,21,23-25,27-29,40-41H,1,13-15,17H2,2-8H3/t21-,23-,24-,25+,27+,28?,29+,33-,34-,35?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.76 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121262600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).