[(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol

C59H102N4O17 — CID 143226758

About [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol

[(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol (PubChem CID 143226758) has the molecular formula C59H102N4O17 and a molecular weight of 1139.48 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol.

Molecular Properties

• Compound Name: [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol
• PubChem CID: 143226758
• Molecular Formula: C59H102N4O17
• Molecular Weight: 1139.48 g/mol
• Exact Mass: 1138.72
• IUPAC Name: [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol
• SMILES: CC1CCOC(C)[C@@H]1OC(=O)CCNCCNc1cc2c3c(c1)c(=O)c(C(=O)O)cn3C(C)CCC2.CC[C@@H](OC(=O)C(C)[C@@H](OC)[C@H](C)[C@@H](OC1OC(C)CC(N(C)C)[C@H]1O)C(C)(C)C[C@@H](C)C=O)[C@@](C)(O)[C@@H](C)O.CO.CO
• InChI: InChI=1S/C30H57NO9.C27H37N3O6.2CH4O/c1-13-23(30(9,36)21(6)33)39-27(35)20(5)25(37-12)19(4)26(29(7,8)15-17(2)16-32)40-28-24(34)22(31(10)11)14-18(3)38-28;1-16-8-12-35-18(3)26(16)36-23(31)7-9-28-10-11-29-20-13-19-6-4-5-17(2)30-15-22(27(33)34)25(32)21(14-20)24(19)30;2*1-2/h16-26,28,33-34,36H,13-15H2,1-12H3;13-18,26,28-29H,4-12H2,1-3H3,(H,33,34);2*2H,1H3/t17-,18?,19+,20?,21-,22?,23-,24-,25+,26-,28?,30+;16?,17?,18?,26-;;/m11../s1
• InChIKey: VYUGDFCYISQLQW-DLFPWBDPSA-N
• XLogP: 5.35
• TPSA: 294.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol?

The IUPAC name of [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol (CID 143226758) is [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol.

What is the SMILES notation for [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol?

The canonical SMILES for [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol is CC1CCOC(C)[C@@H]1OC(=O)CCNCCNc1cc2c3c(c1)c(=O)c(C(=O)O)cn3C(C)CCC2.CC[C@@H](OC(=O)C(C)[C@@H](OC)[C@H](C)[C@@H](OC1OC(C)CC(N(C)C)[C@H]1O)C(C)(C)C[C@@H](C)C=O)[C@@](C)(O)[C@@H](C)O.CO.CO.

What is the InChIKey of [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol?

The InChIKey is VYUGDFCYISQLQW-DLFPWBDPSA-N. The full InChI is InChI=1S/C30H57NO9.C27H37N3O6.2CH4O/c1-13-23(30(9,36)21(6)33)39-27(35)20(5)25(37-12)19(4)26(29(7,8)15-17(2)16-32)40-28-24(34)22(31(10)11)14-18(3)38-28;1-16-8-12-35-18(3)26(16)36-23(31)7-9-28-10-11-29-20-13-19-6-4-5-17(2)30-15-22(27(33)34)25(32)21(14-20)24(19)30;2*1-2/h16-26,28,33-34,36H,13-15H2,1-12H3;13-18,26,28-29H,4-12H2,1-3H3,(H,33,34);2*2H,1H3/t17-,18?,19+,20?,21-,22?,23-,24-,25+,26-,28?,30+;16?,17?,18?,26-;;/m11../s1.

What are the key properties of [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol?

[(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol has a molecular weight of 1139.48 g/mol, XLogP of 5.35, 25 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,8R)-5-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-methoxy-2,4,6,6,8-pentamethyl-9-oxononanoate;7-[2-[[3-[(3R)-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid;methanol is sourced from PubChem (CID 143226758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).