(5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate

C54H57N3O14 — CID 167657428

About (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate

(5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate (PubChem CID 167657428) has the molecular formula C54H57N3O14 and a molecular weight of 972.06 g/mol. Its IUPAC name is (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate.

Molecular Properties

• Compound Name: (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate
• PubChem CID: 167657428
• Molecular Formula: C54H57N3O14
• Molecular Weight: 972.06 g/mol
• Exact Mass: 971.38
• IUPAC Name: (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate
• SMILES: CC(=O)O[C@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]21)OCO4.C[C@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc(O)c(O)cc3C(=O)O[C@@H]21.C[C@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]21)OCO4
• InChI: InChI=1S/C19H19NO6.C18H19NO4.C17H19NO4/c1-9(21)25-15-5-10-3-4-20(2)17(10)16-11-6-13-14(24-8-23-13)7-12(11)19(22)26-18(15)16;1-9-5-10-3-4-19(2)16(10)15-11-6-13-14(22-8-21-13)7-12(11)18(20)23-17(9)15;1-8-5-9-3-4-18(2)15(9)14-10-6-12(19)13(20)7-11(10)17(21)22-16(8)14/h5-7,15-18H,3-4,8H2,1-2H3;5-7,9,15-17H,3-4,8H2,1-2H3;5-8,14-16,19-20H,3-4H2,1-2H3/t15-,16-,17+,18+;9-,15-,16+,17+;8-,14-,15+,16+/m000/s1
• InChIKey: RLRRNGIZRPAPQA-HELVLRLPSA-N
• XLogP: 5.93
• TPSA: 192.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 1
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.06
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate?

The IUPAC name of (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate (CID 167657428) is (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate.

What is the SMILES notation for (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate?

The canonical SMILES for (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate is CC(=O)O[C@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]21)OCO4.C[C@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc(O)c(O)cc3C(=O)O[C@@H]21.C[C@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@@H]21)OCO4.

What is the InChIKey of (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate?

The InChIKey is RLRRNGIZRPAPQA-HELVLRLPSA-N. The full InChI is InChI=1S/C19H19NO6.C18H19NO4.C17H19NO4/c1-9(21)25-15-5-10-3-4-20(2)17(10)16-11-6-13-14(24-8-23-13)7-12(11)19(22)26-18(15)16;1-9-5-10-3-4-19(2)16(10)15-11-6-13-14(22-8-21-13)7-12(11)18(20)23-17(9)15;1-8-5-9-3-4-18(2)15(9)14-10-6-12(19)13(20)7-11(10)17(21)22-16(8)14/h5-7,15-18H,3-4,8H2,1-2H3;5-7,9,15-17H,3-4,8H2,1-2H3;5-8,14-16,19-20H,3-4H2,1-2H3/t15-,16-,17+,18+;9-,15-,16+,17+;8-,14-,15+,16+/m000/s1.

What are the key properties of (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate?

(5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate has a molecular weight of 972.06 g/mol, XLogP of 5.93, 1 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate is sourced from PubChem (CID 167657428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).