bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate

About bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate

bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate (PubChem CID 57393239) has the molecular formula C43H50N2O10 and a molecular weight of 754.88 g/mol. Its IUPAC name is bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate.

Molecular Properties

Compound Name	bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate
PubChem CID	57393239
Molecular Formula	C43H50N2O10
Molecular Weight	754.88 g/mol
Exact Mass	754.35
IUPAC Name	bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate
SMILES	COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OC(=O)CCCC(=O)Oc5c(OC)ccc6c5[C@@]57CCN(C)[C@@H](C6)[C@H]5C=C(OC)C(=O)C7)c4[C@]2(CCN3C)CC1=O
InChI	InChI=1S/C43H50N2O10/c1-44-16-14-42-22-30(46)34(52-5)20-26(42)28(44)18-24-10-12-32(50-3)40(38(24)42)54-36(48)8-7-9-37(49)55-41-33(51-4)13-11-25-19-29-27-21-35(53-6)31(47)23-43(27,39(25)41)15-17-45(29)2/h10-13,20-21,26-29H,7-9,14-19,22-23H2,1-6H3/t26-,27-,28+,29+,42-,43-/m1/s1
InChIKey	SKJCUEHEDDWLAY-XVGIKKCMSA-N
XLogP	4.62
TPSA	130.14 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.88
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate?

The IUPAC name of bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate (CID 57393239) is bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate.

What is the SMILES notation for bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate?

The canonical SMILES for bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate is COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OC(=O)CCCC(=O)Oc5c(OC)ccc6c5[C@@]57CCN(C)[C@@H](C6)[C@H]5C=C(OC)C(=O)C7)c4[C@]2(CCN3C)CC1=O.

What is the InChIKey of bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate?

The InChIKey is SKJCUEHEDDWLAY-XVGIKKCMSA-N. The full InChI is InChI=1S/C43H50N2O10/c1-44-16-14-42-22-30(46)34(52-5)20-26(42)28(44)18-24-10-12-32(50-3)40(38(24)42)54-36(48)8-7-9-37(49)55-41-33(51-4)13-11-25-19-29-27-21-35(53-6)31(47)23-43(27,39(25)41)15-17-45(29)2/h10-13,20-21,26-29H,7-9,14-19,22-23H2,1-6H3/t26-,27-,28+,29+,42-,43-/m1/s1.

What are the key properties of bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate?

bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate has a molecular weight of 754.88 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate is sourced from PubChem (CID 57393239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).