(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

C32H41N3O6 — CID 71747492

IUPAC(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
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C[C@H](n1cc(-c3ccc(C(C)(C)C)cc3)nn1)[C@H]2O
InChIInChI=1S/C32H41N3O6/c1-16-19-11-12-22-30-15-41-32(40,31(22,24(16)36)25(19)37)27(39)23(30)29(5,6)13-21(26(30)38)35-14-20(33-34-35)17-7-9-18(10-8-17)28(2,3)4/h7-10,14,19,21-23,25-27,37-40H,1,11-13,15H2,2-6H3/t19-,21-,22-,23+,25+,26+,27-,30-,31-,32+/m0/s1
InChIKeyQSTNHTYTZWHJJM-HQOHHUKYSA-N
MW563.70 g/mol
LogP2.78
Rot. Bonds2

About (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

(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 (PubChem CID 71747492) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71747492
Molecular FormulaC32H41N3O6
Molecular Weight563.70 g/mol
Exact Mass563.30
IUPAC Name(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
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C[C@H](n1cc(-c3ccc(C(C)(C)C)cc3)nn1)[C@H]2O
InChIInChI=1S/C32H41N3O6/c1-16-19-11-12-22-30-15-41-32(40,31(22,24(16)36)25(19)37)27(39)23(30)29(5,6)13-21(26(30)38)35-14-20(33-34-35)17-7-9-18(10-8-17)28(2,3)4/h7-10,14,19,21-23,25-27,37-40H,1,11-13,15H2,2-6H3/t19-,21-,22-,23+,25+,26+,27-,30-,31-,32+/m0/s1
InChIKeyQSTNHTYTZWHJJM-HQOHHUKYSA-N
XLogP2.78
TPSA137.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C[C@H](n1cc(-c3ccc(C(C)(C)C)cc3)nn1)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is QSTNHTYTZWHJJM-HQOHHUKYSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-16-19-11-12-22-30-15-41-32(40,31(22,24(16)36)25(19)37)27(39)23(30)29(5,6)13-21(26(30)38)35-14-20(33-34-35)17-7-9-18(10-8-17)28(2,3)4/h7-10,14,19,21-23,25-27,37-40H,1,11-13,15H2,2-6H3/t19-,21-,22-,23+,25+,26+,27-,30-,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 563.70 g/mol, XLogP of 2.78, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71747492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).