methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

C48H62N2O21 — CID 10033961

About methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate (PubChem CID 10033961) has the molecular formula C48H62N2O21 and a molecular weight of 1003.02 g/mol. Its IUPAC name is methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
• PubChem CID: 10033961
• Molecular Formula: C48H62N2O21
• Molecular Weight: 1003.02 g/mol
• Exact Mass: 1002.38
• IUPAC Name: methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
• SMILES: COC(=O)[C@@H]1c2cc3c(c(O)c2CC[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3C[C@@](C)([N+](=O)[O-])[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O
• InChI: InChI=1S/C48H62N2O21/c1-17-35(54)25(52)14-27(64-17)68-42-19(3)66-29(16-46(42,4)50(61)62)67-40-18(2)65-28(15-26(40)53)69-43-34(49(7)8)39(58)45-70-41-23(48(43,6)71-45)13-24(51)31-32(41)37(56)22-12-21-20(36(55)30(22)38(31)57)10-11-47(5,60)33(21)44(59)63-9/h12-13,17-19,25-29,33-35,39-40,42-43,45,51-55,58,60H,10-11,14-16H2,1-9H3/t17-,18-,19-,25-,26-,27-,28-,29+,33-,34-,35+,39-,40+,42-,43-,45+,46+,47-,48+/m0/s1
• InChIKey: MSWPFMVQHLUEJE-OXOZSMQSSA-N
• XLogP: 0.76
• TPSA: 322.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.02
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate?

The IUPAC name of methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate (CID 10033961) is methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate.

What is the SMILES notation for methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate?

The canonical SMILES for methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate is COC(=O)[C@@H]1c2cc3c(c(O)c2CC[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3C[C@@](C)([N+](=O)[O-])[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O.

What is the InChIKey of methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate?

The InChIKey is MSWPFMVQHLUEJE-OXOZSMQSSA-N. The full InChI is InChI=1S/C48H62N2O21/c1-17-35(54)25(52)14-27(64-17)68-42-19(3)66-29(16-46(42,4)50(61)62)67-40-18(2)65-28(15-26(40)53)69-43-34(49(7)8)39(58)45-70-41-23(48(43,6)71-45)13-24(51)31-32(41)37(56)22-12-21-20(36(55)30(22)38(31)57)10-11-47(5,60)33(21)44(59)63-9/h12-13,17-19,25-29,33-35,39-40,42-43,45,51-55,58,60H,10-11,14-16H2,1-9H3/t17-,18-,19-,25-,26-,27-,28-,29+,33-,34-,35+,39-,40+,42-,43-,45+,46+,47-,48+/m0/s1.

What are the key properties of methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate?

methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate has a molecular weight of 1003.02 g/mol, XLogP of 0.76, 9 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12S,13R,21R,22S,23S,24S)-24-[(2S,4S,5S,6S)-5-[(2R,4R,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate is sourced from PubChem (CID 10033961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).