(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C112H140N4O31 — CID 158857727

About (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 158857727) has the molecular formula C112H140N4O31 and a molecular weight of 2038.35 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

• Compound Name: (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• PubChem CID: 158857727
• Molecular Formula: C112H140N4O31
• Molecular Weight: 2038.35 g/mol
• Exact Mass: 2036.95
• IUPAC Name: (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• SMILES: C/C1=C/[C@@H](C)[C@H](C)OC(=O)c2c(O)cc(N3CCOCC3)cc2/C=C/C[C@H](O)[C@H](O)C1=O.COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](C)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(C)=C\[C@@H](C)[C@H](C)OC2=O.C[C@@H]1/C=C\C(=O)[C@@H](C)[C@@H](O)C/C=C/c2c(c(O)cc3c2ncn3C)C(=O)O[C@H]1C.C[C@@H]1/C=C\C(=O)[C@@H](C)[C@@H](O)C/C=C/c2cc(N3CCOCC3)cc(O)c2C(=O)O[C@H]1C
• InChI: InChI=1S/C24H31NO7.C24H31NO6.C22H26N2O5.C21H26O7.C21H26O6/c1-14-11-15(2)22(28)23(29)19(26)6-4-5-17-12-18(25-7-9-31-10-8-25)13-20(27)21(17)24(30)32-16(14)3;1-15-7-8-21(27)16(2)20(26)6-4-5-18-13-19(25-9-11-30-12-10-25)14-22(28)23(18)24(29)31-17(15)3;1-12-8-9-18(26)13(2)17(25)7-5-6-15-20(22(28)29-14(12)3)19(27)10-16-21(15)23-11-24(16)4;1-11-8-12(2)19(24)20(25)16(22)7-5-6-14-9-15(27-4)10-17(23)18(14)21(26)28-13(11)3;1-12-8-9-18(23)13(2)17(22)7-5-6-15-10-16(26-4)11-19(24)20(15)21(25)27-14(12)3/h4-5,11-14,16,19,23,26-27,29H,6-10H2,1-3H3;4-5,7-8,13-17,20,26,28H,6,9-12H2,1-3H3;5-6,8-14,17,25,27H,7H2,1-4H3;5-6,8-11,13,16,20,22-23,25H,7H2,1-4H3;5-6,8-14,17,22,24H,7H2,1-4H3/b5-4+,15-11-;5-4+,8-7-;6-5+,9-8-;6-5+,12-8-;6-5+,9-8-/t14-,16+,19+,23+;15-,16+,17+,20+;12-,13+,14+,17+;11-,13+,16+,20+;12-,13+,14+,17+/m11111/s1
• InChIKey: JAGPULRSBNLRNM-XKCVSEBRSA-N
• XLogP: 13.37
• TPSA: 520.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 4
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.35
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The IUPAC name of (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 158857727) is (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

What is the SMILES notation for (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The canonical SMILES for (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C/C1=C/[C@@H](C)[C@H](C)OC(=O)c2c(O)cc(N3CCOCC3)cc2/C=C/C[C@H](O)[C@H](O)C1=O.COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](C)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(C)=C\[C@@H](C)[C@H](C)OC2=O.C[C@@H]1/C=C\C(=O)[C@@H](C)[C@@H](O)C/C=C/c2c(c(O)cc3c2ncn3C)C(=O)O[C@H]1C.C[C@@H]1/C=C\C(=O)[C@@H](C)[C@@H](O)C/C=C/c2cc(N3CCOCC3)cc(O)c2C(=O)O[C@H]1C.

What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The InChIKey is JAGPULRSBNLRNM-XKCVSEBRSA-N. The full InChI is InChI=1S/C24H31NO7.C24H31NO6.C22H26N2O5.C21H26O7.C21H26O6/c1-14-11-15(2)22(28)23(29)19(26)6-4-5-17-12-18(25-7-9-31-10-8-25)13-20(27)21(17)24(30)32-16(14)3;1-15-7-8-21(27)16(2)20(26)6-4-5-18-13-19(25-9-11-30-12-10-25)14-22(28)23(18)24(29)31-17(15)3;1-12-8-9-18(26)13(2)17(25)7-5-6-15-20(22(28)29-14(12)3)19(27)10-16-21(15)23-11-24(16)4;1-11-8-12(2)19(24)20(25)16(22)7-5-6-14-9-15(27-4)10-17(23)18(14)21(26)28-13(11)3;1-12-8-9-18(23)13(2)17(22)7-5-6-15-10-16(26-4)11-19(24)20(15)21(25)27-14(12)3/h4-5,11-14,16,19,23,26-27,29H,6-10H2,1-3H3;4-5,7-8,13-17,20,26,28H,6,9-12H2,1-3H3;5-6,8-14,17,25,27H,7H2,1-4H3;5-6,8-11,13,16,20,22-23,25H,7H2,1-4H3;5-6,8-14,17,22,24H,7H2,1-4H3/b5-4+,15-11-;5-4+,8-7-;6-5+,9-8-;6-5+,12-8-;6-5+,9-8-/t14-,16+,19+,23+;15-,16+,17+,20+;12-,13+,14+,17+;11-,13+,16+,20+;12-,13+,14+,17+/m11111/s1.

What are the key properties of (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 2038.35 g/mol, XLogP of 13.37, 4 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 158857727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).