(1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione

C27H30N2O5 — CID 45479843

IUPAC(1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione
SMILESCOc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIInChI=1S/C27H30N2O5/c1-27-24(17-7-4-3-5-8-17)21-16-34-22-13-18(32-2)10-11-20(22)25(21)29(27)23(30)15-28(26(27)31)14-19-9-6-12-33-19/h3-5,7-8,10-11,13,19,21,24-25H,6,9,12,14-16H2,1-2H3/t19?,21-,24+,25-,27-/m1/s1
InChIKeyLMUZKFCZVHJYTN-JSZUSTFISA-N
MW462.55 g/mol
LogP3.15
Rot. Bonds4

About (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione

(1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione (PubChem CID 45479843) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione.

Molecular Properties

Compound Name(1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione
PubChem CID45479843
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione
SMILESCOc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIInChI=1S/C27H30N2O5/c1-27-24(17-7-4-3-5-8-17)21-16-34-22-13-18(32-2)10-11-20(22)25(21)29(27)23(30)15-28(26(27)31)14-19-9-6-12-33-19/h3-5,7-8,10-11,13,19,21,24-25H,6,9,12,14-16H2,1-2H3/t19?,21-,24+,25-,27-/m1/s1
InChIKeyLMUZKFCZVHJYTN-JSZUSTFISA-N
XLogP3.15
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione?
The IUPAC name of (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione (CID 45479843) is (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione.
What is the SMILES notation for (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione?
The canonical SMILES for (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione is COc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]2(C)[C@H]1c1ccccc1.
What is the InChIKey of (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione?
The InChIKey is LMUZKFCZVHJYTN-JSZUSTFISA-N. The full InChI is InChI=1S/C27H30N2O5/c1-27-24(17-7-4-3-5-8-17)21-16-34-22-13-18(32-2)10-11-20(22)25(21)29(27)23(30)15-28(26(27)31)14-19-9-6-12-33-19/h3-5,7-8,10-11,13,19,21,24-25H,6,9,12,14-16H2,1-2H3/t19?,21-,24+,25-,27-/m1/s1.
What are the key properties of (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione?
(1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione has a molecular weight of 462.55 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11R,12R)-5-methoxy-12-methyl-14-(oxolan-2-ylmethyl)-11-phenyl-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-13,16-dione is sourced from PubChem (CID 45479843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).