(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one

C104H124N8O30 — CID 159971704

About (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one

(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one (PubChem CID 159971704) has the molecular formula C104H124N8O30 and a molecular weight of 1966.16 g/mol. Its IUPAC name is (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one.

Molecular Properties

• Compound Name: (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one
• PubChem CID: 159971704
• Molecular Formula: C104H124N8O30
• Molecular Weight: 1966.16 g/mol
• Exact Mass: 1964.84
• IUPAC Name: (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3=Cc4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1C3C(=O)c4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1C3C(O)c4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C
• InChI: InChI=1S/C26H32N2O8.C26H30N2O8.C26H32N2O7.C26H30N2O7/c2*1-10-7-12-8-13-26(33)28-14(9-29)16-17(20(30)11(2)24(35-5)25(16)36-6)21(31)19(28)18(27(13)3)15(12)22(32)23(10)34-4;2*1-11-7-13-8-16-26(32)28-15(20(27(16)3)18(13)22(31)23(11)33-4)9-14-19(17(28)10-29)25(35-6)24(34-5)12(2)21(14)30/h7,13-14,18-19,21,29-32H,8-9H2,1-6H3;7,13-14,18-19,29-30,32H,8-9H2,1-6H3;7,15-17,20,29-31H,8-10H2,1-6H3;7,9,16-17,20,29-31H,8,10H2,1-6H3/t13-,14-,18+,19?,21?;13-,14-,18+,19?;15?,16-,17-,20-;16-,17-,20-/m0000/s1
• InChIKey: OEPZWRJSWOIYFQ-FZPWYYHESA-N
• XLogP: 8.12
• TPSA: 485.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.16
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one?

The IUPAC name of (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one (CID 159971704) is (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one.

What is the SMILES notation for (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one?

The canonical SMILES for (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one is COc1c(C)cc2c(c1O)[C@@H]1C3=Cc4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1C3C(=O)c4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1C3C(O)c4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(O)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2)N1C.

What is the InChIKey of (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one?

The InChIKey is OEPZWRJSWOIYFQ-FZPWYYHESA-N. The full InChI is InChI=1S/C26H32N2O8.C26H30N2O8.C26H32N2O7.C26H30N2O7/c2*1-10-7-12-8-13-26(33)28-14(9-29)16-17(20(30)11(2)24(35-5)25(16)36-6)21(31)19(28)18(27(13)3)15(12)22(32)23(10)34-4;2*1-11-7-13-8-16-26(32)28-15(20(27(16)3)18(13)22(31)23(11)33-4)9-14-19(17(28)10-29)25(35-6)24(34-5)12(2)21(14)30/h7,13-14,18-19,21,29-32H,8-9H2,1-6H3;7,13-14,18-19,29-30,32H,8-9H2,1-6H3;7,15-17,20,29-31H,8-10H2,1-6H3;7,9,16-17,20,29-31H,8,10H2,1-6H3/t13-,14-,18+,19?,21?;13-,14-,18+,19?;15?,16-,17-,20-;16-,17-,20-/m0000/s1.

What are the key properties of (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one?

(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one has a molecular weight of 1966.16 g/mol, XLogP of 8.12, 16 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione;(1R,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one;(1R,10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one is sourced from PubChem (CID 159971704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).