dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium

C39H50NO13+ — CID 90657858

About dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium

dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium (PubChem CID 90657858) has the molecular formula C39H50NO13+ and a molecular weight of 740.82 g/mol. Its IUPAC name is dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium.

Molecular Properties

• Compound Name: dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium
• PubChem CID: 90657858
• Molecular Formula: C39H50NO13+
• Molecular Weight: 740.82 g/mol
• Exact Mass: 740.33
• IUPAC Name: dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium
• SMILES: COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(O)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)C[C@H]1C[C@H]([NH+](C)C)C[C@]2(C)O1
• InChI: InChI=1S/C39H49NO13/c1-16-33(48-7)39(4,47)34(49-8)36(51-16)52-24-15-37(2,46)29(35(45)50-9)20-12-21-27(31(43)25(20)24)32(44)28-23(41)13-22-19(26(28)30(21)42)11-18-10-17(40(5)6)14-38(22,3)53-18/h12-13,16-18,24,29,33-34,36,41,43,46-47H,10-11,14-15H2,1-9H3/p+1/t16-,17-,18+,24-,29-,33-,34-,36-,37-,38-,39+/m0/s1
• InChIKey: MAZYQGHSTXUZJF-ZBRHGPMOSA-O
• XLogP: 1.33
• TPSA: 191.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.82
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium?

The IUPAC name of dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium (CID 90657858) is dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium.

What is the SMILES notation for dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium?

The canonical SMILES for dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium is COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(O)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)C[C@H]1C[C@H]([NH+](C)C)C[C@]2(C)O1.

What is the InChIKey of dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium?

The InChIKey is MAZYQGHSTXUZJF-ZBRHGPMOSA-O. The full InChI is InChI=1S/C39H49NO13/c1-16-33(48-7)39(4,47)34(49-8)36(51-16)52-24-15-37(2,46)29(35(45)50-9)20-12-21-27(31(43)25(20)24)32(44)28-23(41)13-22-19(26(28)30(21)42)11-18-10-17(40(5)6)14-38(22,3)53-18/h12-13,16-18,24,29,33-34,36,41,43,46-47H,10-11,14-15H2,1-9H3/p+1/t16-,17-,18+,24-,29-,33-,34-,36-,37-,38-,39+/m0/s1.

What are the key properties of dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium?

dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium has a molecular weight of 740.82 g/mol, XLogP of 1.33, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(1S,10S,12S,13R,21S,23S)-4,8,12-trihydroxy-10-[(2R,3R,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-23-yl]azanium is sourced from PubChem (CID 90657858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).