(1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione

C26H29NO4 — CID 23281323

IUPAC(1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
SMILESCOC1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1[C@@H]1[C@@]23[C@@H](C(C)(C)C)CC(=O)[C@@]13C
InChIInChI=1S/C26H29NO4/c1-24(2,3)16-12-17(28)25(4)21-19-15(31-5)11-14(26(16,21)25)18-20(19)23(30)27(22(18)29)13-9-7-6-8-10-13/h6-11,14,16,18-21H,12H2,1-5H3/t14-,16-,18+,19+,20+,21+,25+,26+/m1/s1
InChIKeyHSODNAWRCIXMDH-GFHJSYHDSA-N
MW419.52 g/mol
LogP3.84
Rot. Bonds2

About (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione

(1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione (PubChem CID 23281323) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione.

Molecular Properties

Compound Name(1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
PubChem CID23281323
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
SMILESCOC1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1[C@@H]1[C@@]23[C@@H](C(C)(C)C)CC(=O)[C@@]13C
InChIInChI=1S/C26H29NO4/c1-24(2,3)16-12-17(28)25(4)21-19-15(31-5)11-14(26(16,21)25)18-20(19)23(30)27(22(18)29)13-9-7-6-8-10-13/h6-11,14,16,18-21H,12H2,1-5H3/t14-,16-,18+,19+,20+,21+,25+,26+/m1/s1
InChIKeyHSODNAWRCIXMDH-GFHJSYHDSA-N
XLogP3.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
The IUPAC name of (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione (CID 23281323) is (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione.
What is the SMILES notation for (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
The canonical SMILES for (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione is COC1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1[C@@H]1[C@@]23[C@@H](C(C)(C)C)CC(=O)[C@@]13C.
What is the InChIKey of (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
The InChIKey is HSODNAWRCIXMDH-GFHJSYHDSA-N. The full InChI is InChI=1S/C26H29NO4/c1-24(2,3)16-12-17(28)25(4)21-19-15(31-5)11-14(26(16,21)25)18-20(19)23(30)27(22(18)29)13-9-7-6-8-10-13/h6-11,14,16,18-21H,12H2,1-5H3/t14-,16-,18+,19+,20+,21+,25+,26+/m1/s1.
What are the key properties of (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
(1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione has a molecular weight of 419.52 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,7R,8R,9R,13S)-3-tert-butyl-15-methoxy-6-methyl-11-phenyl-11-azapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione is sourced from PubChem (CID 23281323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).