[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate

C30H35N3O8 — CID 155516353

IUPAC[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4cn(-c5ccc(OC)cc5)nn4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C30H35N3O8/c1-15-18-9-10-20-28-14-40-30(38,24(36)22(28)27(2,3)12-11-21(28)34)29(20,23(15)35)25(18)41-26(37)19-13-33(32-31-19)16-5-7-17(39-4)8-6-16/h5-8,13,18,20-22,24-25,34,36,38H,1,9-12,14H2,2-4H3/t18-,20-,21-,22+,24-,25+,28+,29-,30+/m0/s1
InChIKeyHJFAGGZZQIDXEA-RVPZNXJBSA-N
MW565.62 g/mol
LogP1.83
Rot. Bonds4

About [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate

[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate (PubChem CID 155516353) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate
PubChem CID155516353
Molecular FormulaC30H35N3O8
Molecular Weight565.62 g/mol
Exact Mass565.24
IUPAC Name[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4cn(-c5ccc(OC)cc5)nn4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C30H35N3O8/c1-15-18-9-10-20-28-14-40-30(38,24(36)22(28)27(2,3)12-11-21(28)34)29(20,23(15)35)25(18)41-26(37)19-13-33(32-31-19)16-5-7-17(39-4)8-6-16/h5-8,13,18,20-22,24-25,34,36,38H,1,9-12,14H2,2-4H3/t18-,20-,21-,22+,24-,25+,28+,29-,30+/m0/s1
InChIKeyHJFAGGZZQIDXEA-RVPZNXJBSA-N
XLogP1.83
TPSA153.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate?
The IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate (CID 155516353) is [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate.
What is the SMILES notation for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate?
The canonical SMILES for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate is C=C1C(=O)[C@]23[C@H](OC(=O)c4cn(-c5ccc(OC)cc5)nn4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate?
The InChIKey is HJFAGGZZQIDXEA-RVPZNXJBSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-15-18-9-10-20-28-14-40-30(38,24(36)22(28)27(2,3)12-11-21(28)34)29(20,23(15)35)25(18)41-26(37)19-13-33(32-31-19)16-5-7-17(39-4)8-6-16/h5-8,13,18,20-22,24-25,34,36,38H,1,9-12,14H2,2-4H3/t18-,20-,21-,22+,24-,25+,28+,29-,30+/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate?
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate has a molecular weight of 565.62 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate is sourced from PubChem (CID 155516353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).