(2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid

C60H79N7O11 — CID 157455630

About (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid

(2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid (PubChem CID 157455630) has the molecular formula C60H79N7O11 and a molecular weight of 1074.33 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 157455630
• Molecular Formula: C60H79N7O11
• Molecular Weight: 1074.33 g/mol
• Exact Mass: 1073.58
• IUPAC Name: (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid
• SMILES: COC1CCC(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)(C(=O)O)CC1.COC1CCC2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC2=O)CC1
• InChI: InChI=1S/C34H45N5O6.C26H34N2O5/c1-20(2)29-31(41)36-22(4)32(42)39-18-6-7-27(38-39)30(40)35-21(3)26-11-10-24-9-8-23(19-28(24)37-26)12-15-34(33(43)45-29)16-13-25(44-5)14-17-34;1-17(27-24(31)33-25(2,3)4)21-9-8-19-7-6-18(16-22(19)28-21)10-13-26(23(29)30)14-11-20(32-5)12-15-26/h8-12,15,19-22,25,27,29,38H,6-7,13-14,16-18H2,1-5H3,(H,35,40)(H,36,41);6-10,13,16-17,20H,11-12,14-15H2,1-5H3,(H,27,31)(H,29,30)/b15-12+;13-10+/t21-,22+,25?,27+,29+,34?;17-,20?,26?/m11/s1
• InChIKey: BTIAZJTZOYFGAY-OZGGBOEWSA-N
• XLogP: 9.08
• TPSA: 236.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.33
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid (CID 157455630) is (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid is COC1CCC(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)(C(=O)O)CC1.COC1CCC2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC2=O)CC1.

What is the InChIKey of (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid?

The InChIKey is BTIAZJTZOYFGAY-OZGGBOEWSA-N. The full InChI is InChI=1S/C34H45N5O6.C26H34N2O5/c1-20(2)29-31(41)36-22(4)32(42)39-18-6-7-27(38-39)30(40)35-21(3)26-11-10-24-9-8-23(19-28(24)37-26)12-15-34(33(43)45-29)16-13-25(44-5)14-17-34;1-17(27-24(31)33-25(2,3)4)21-9-8-19-7-6-18(16-22(19)28-21)10-13-26(23(29)30)14-11-20(32-5)12-15-26/h8-12,15,19-22,25,27,29,38H,6-7,13-14,16-18H2,1-5H3,(H,35,40)(H,36,41);6-10,13,16-17,20H,11-12,14-15H2,1-5H3,(H,27,31)(H,29,30)/b15-12+;13-10+/t21-,22+,25?,27+,29+,34?;17-,20?,26?/m11/s1.

What are the key properties of (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid?

(2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid has a molecular weight of 1074.33 g/mol, XLogP of 9.08, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157455630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).