(8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene

C30H33NO7 — CID 134944416

IUPAC(8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene
SMILESCOc1cc(OC)c2c(c1)[C@@H](OCc1ccccc1)[C@]1(C[C@@H]3OC3(C)C)C=CC(OC)(OC)c3onc-2c31
InChIInChI=1S/C30H33NO7/c1-28(2)22(37-28)16-29-12-13-30(34-5,35-6)27-24(29)25(31-38-27)23-20(14-19(32-3)15-21(23)33-4)26(29)36-17-18-10-8-7-9-11-18/h7-15,22,26H,16-17H2,1-6H3/t22-,26+,29-/m0/s1
InChIKeyCXPCDZMNBDOLAC-FATZWSQISA-N
MW519.59 g/mol
LogP5.45
Rot. Bonds9

About (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene

(8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene (PubChem CID 134944416) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene.

Molecular Properties

Compound Name(8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene
PubChem CID134944416
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name(8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene
SMILESCOc1cc(OC)c2c(c1)[C@@H](OCc1ccccc1)[C@]1(C[C@@H]3OC3(C)C)C=CC(OC)(OC)c3onc-2c31
InChIInChI=1S/C30H33NO7/c1-28(2)22(37-28)16-29-12-13-30(34-5,35-6)27-24(29)25(31-38-27)23-20(14-19(32-3)15-21(23)33-4)26(29)36-17-18-10-8-7-9-11-18/h7-15,22,26H,16-17H2,1-6H3/t22-,26+,29-/m0/s1
InChIKeyCXPCDZMNBDOLAC-FATZWSQISA-N
XLogP5.45
TPSA84.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene?
The IUPAC name of (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene (CID 134944416) is (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene.
What is the SMILES notation for (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene?
The canonical SMILES for (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene is COc1cc(OC)c2c(c1)[C@@H](OCc1ccccc1)[C@]1(C[C@@H]3OC3(C)C)C=CC(OC)(OC)c3onc-2c31.
What is the InChIKey of (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene?
The InChIKey is CXPCDZMNBDOLAC-FATZWSQISA-N. The full InChI is InChI=1S/C30H33NO7/c1-28(2)22(37-28)16-29-12-13-30(34-5,35-6)27-24(29)25(31-38-27)23-20(14-19(32-3)15-21(23)33-4)26(29)36-17-18-10-8-7-9-11-18/h7-15,22,26H,16-17H2,1-6H3/t22-,26+,29-/m0/s1.
What are the key properties of (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene?
(8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene has a molecular weight of 519.59 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-9-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3,5,12,12-tetramethoxy-8-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene is sourced from PubChem (CID 134944416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).