(8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene

C86H102N22O4 — CID 157068086

About (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene

(8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene (PubChem CID 157068086) has the molecular formula C86H102N22O4 and a molecular weight of 1507.91 g/mol. Its IUPAC name is (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene.

Molecular Properties

• Compound Name: (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
• PubChem CID: 157068086
• Molecular Formula: C86H102N22O4
• Molecular Weight: 1507.91 g/mol
• Exact Mass: 1506.85
• IUPAC Name: (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
• SMILES: Cc1ccc2cc1-c1cnc3ccc(nn13)NCCN1CCCC[C@H](C1)O2.Cc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@@H](CN3CCC[C@H]3C1)O2.Cc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@H]3CCCN3C[C@H]1CO2.Cc1ccc2cc1-c1cnn3ccc(nc13)N[C@@H]1CCN(CCO2)C1
• InChI: InChI=1S/2C23H28N6O.C21H25N5O.C19H21N5O/c1-16-4-5-19-11-20(16)21-12-25-29-9-6-22(26-23(21)29)24-7-10-28-13-17-3-2-8-27(17)14-18(28)15-30-19;1-16-4-5-18-11-20(16)21-12-25-29-9-6-22(26-23(21)29)24-7-10-27-13-17-3-2-8-28(17)15-19(14-27)30-18;1-15-5-6-16-12-18(15)19-13-23-21-8-7-20(24-26(19)21)22-9-11-25-10-3-2-4-17(14-25)27-16;1-13-2-3-15-10-16(13)17-11-20-24-7-5-18(22-19(17)24)21-14-4-6-23(12-14)8-9-25-15/h4-6,9,11-12,17-18H,2-3,7-8,10,13-15H2,1H3,(H,24,26);4-6,9,11-12,17,19H,2-3,7-8,10,13-15H2,1H3,(H,24,26);5-8,12-13,17H,2-4,9-11,14H2,1H3,(H,22,24);2-3,5,7,10-11,14H,4,6,8-9,12H2,1H3,(H,21,22)/t17-,18+;17-,19-;17-;14-/m1011/s1
• InChIKey: ACCMLEMXLPZQSQ-LZZVKWDTSA-N
• XLogP: 11.26
• TPSA: 225.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.91
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene?

The IUPAC name of (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene (CID 157068086) is (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene.

What is the SMILES notation for (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene?

The canonical SMILES for (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene is Cc1ccc2cc1-c1cnc3ccc(nn13)NCCN1CCCC[C@H](C1)O2.Cc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@@H](CN3CCC[C@H]3C1)O2.Cc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@H]3CCCN3C[C@H]1CO2.Cc1ccc2cc1-c1cnn3ccc(nc13)N[C@@H]1CCN(CCO2)C1.

What is the InChIKey of (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene?

The InChIKey is ACCMLEMXLPZQSQ-LZZVKWDTSA-N. The full InChI is InChI=1S/2C23H28N6O.C21H25N5O.C19H21N5O/c1-16-4-5-19-11-20(16)21-12-25-29-9-6-22(26-23(21)29)24-7-10-28-13-17-3-2-8-27(17)14-18(28)15-30-19;1-16-4-5-18-11-20(16)21-12-25-29-9-6-22(26-23(21)29)24-7-10-27-13-17-3-2-8-28(17)15-19(14-27)30-18;1-15-5-6-16-12-18(15)19-13-23-21-8-7-20(24-26(19)21)22-9-11-25-10-3-2-4-17(14-25)27-16;1-13-2-3-15-10-16(13)17-11-20-24-7-5-18(22-19(17)24)21-14-4-6-23(12-14)8-9-25-15/h4-6,9,11-12,17-18H,2-3,7-8,10,13-15H2,1H3,(H,24,26);4-6,9,11-12,17,19H,2-3,7-8,10,13-15H2,1H3,(H,24,26);5-8,12-13,17H,2-4,9-11,14H2,1H3,(H,22,24);2-3,5,7,10-11,14H,4,6,8-9,12H2,1H3,(H,21,22)/t17-,18+;17-,19-;17-;14-/m1011/s1.

What are the key properties of (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene?

(8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene has a molecular weight of 1507.91 g/mol, XLogP of 11.26, 0 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-methyl-7-oxa-13,16,21,23,24-pentazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(22),2,4,6(26),17(24),18,20-heptaene;(13R)-3-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene is sourced from PubChem (CID 157068086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).