methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate

C39H49NO16 — CID 50912645

About methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate

methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate (PubChem CID 50912645) has the molecular formula C39H49NO16 and a molecular weight of 787.81 g/mol. Its IUPAC name is methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate
• PubChem CID: 50912645
• Molecular Formula: C39H49NO16
• Molecular Weight: 787.81 g/mol
• Exact Mass: 787.31
• IUPAC Name: methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate
• SMILES: COC(=O)[C@H]1c2cc3c(O)c4c5c(cc(O)c4c(O)c3c(O)c2[C@H](O[C@H]2O[C@H](C)C(OC)[C@@](C)(OC)[C@@H]2OC)C[C@@]1(C)O)[C@]1(C)O[C@H](O5)C(O)C(N(C)C)=C1O
• InChI: InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24,29,32-33,35-36,41-46,48H,13H2,1-10H3/t14-,19-,24-,29?,32?,33-,35+,36-,37-,38+,39-/m1/s1
• InChIKey: OFKJOOWTICVOEV-OVJQXVFQSA-N
• XLogP: 3.12
• TPSA: 235.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.81
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate?

The IUPAC name of methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate (CID 50912645) is methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate.

What is the SMILES notation for methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate?

The canonical SMILES for methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate is COC(=O)[C@H]1c2cc3c(O)c4c5c(cc(O)c4c(O)c3c(O)c2[C@H](O[C@H]2O[C@H](C)C(OC)[C@@](C)(OC)[C@@H]2OC)C[C@@]1(C)O)[C@]1(C)O[C@H](O5)C(O)C(N(C)C)=C1O.

What is the InChIKey of methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate?

The InChIKey is OFKJOOWTICVOEV-OVJQXVFQSA-N. The full InChI is InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24,29,32-33,35-36,41-46,48H,13H2,1-10H3/t14-,19-,24-,29?,32?,33-,35+,36-,37-,38+,39-/m1/s1.

What are the key properties of methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate?

methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate has a molecular weight of 787.81 g/mol, XLogP of 3.12, 7 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,10R,12R,13S,21S)-23-(dimethylamino)-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-10-[(2S,3S,4R,6R)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7,9(14),15,17,23-octaene-13-carboxylate is sourced from PubChem (CID 50912645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).