(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

C53H84N2O11 — CID 58942915

About (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (PubChem CID 58942915) has the molecular formula C53H84N2O11 and a molecular weight of 925.26 g/mol. Its IUPAC name is (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

Molecular Properties

• Compound Name: (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• PubChem CID: 58942915
• Molecular Formula: C53H84N2O11
• Molecular Weight: 925.26 g/mol
• Exact Mass: 924.61
• IUPAC Name: (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• SMILES: C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CCC(NC)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC
• InChI: InChI=1S/C53H84N2O11/c1-32-18-14-13-15-19-33(2)45(62-10)30-41-23-21-38(7)53(61,66-41)50(58)51(59)55-25-17-16-20-43(55)52(60)65-46(36(5)28-40-22-24-42(54-9)47(29-40)63-11)31-44(56)35(4)27-37(6)48(57)49(64-12)39(8)34(3)26-32/h13-15,18-19,27,32,34-36,38,40-43,45-49,54,57,61H,8,16-17,20-26,28-31H2,1-7,9-12H3/b15-13+,18-14-,33-19+,37-27+/t32-,34-,35-,36-,38-,40+,41?,42?,43?,45+,46+,47-,48-,49+,53-/m1/s1
• InChIKey: NKAUEEDKTAQEJA-JBGQFGKISA-N
• XLogP: 7.39
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.26
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The IUPAC name of (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (CID 58942915) is (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

What is the SMILES notation for (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The canonical SMILES for (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CCC(NC)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC.

What is the InChIKey of (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The InChIKey is NKAUEEDKTAQEJA-JBGQFGKISA-N. The full InChI is InChI=1S/C53H84N2O11/c1-32-18-14-13-15-19-33(2)45(62-10)30-41-23-21-38(7)53(61,66-41)50(58)51(59)55-25-17-16-20-43(55)52(60)65-46(36(5)28-40-22-24-42(54-9)47(29-40)63-11)31-44(56)35(4)27-37(6)48(57)49(64-12)39(8)34(3)26-32/h13-15,18-19,27,32,34-36,38,40-43,45-49,54,57,61H,8,16-17,20-26,28-31H2,1-7,9-12H3/b15-13+,18-14-,33-19+,37-27+/t32-,34-,35-,36-,38-,40+,41?,42?,43?,45+,46+,47-,48-,49+,53-/m1/s1.

What are the key properties of (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone has a molecular weight of 925.26 g/mol, XLogP of 7.39, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is sourced from PubChem (CID 58942915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).