methyl (1R,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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

C29H31NO12 — CID 98060965

About methyl (1R,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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 98060965) has the molecular formula C29H31NO12 and a molecular weight of 585.56 g/mol. Its IUPAC name is methyl (1R,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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: 98060965
• Molecular Formula: C29H31NO12
• Molecular Weight: 585.56 g/mol
• Exact Mass: 585.18
• IUPAC Name: methyl (1R,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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)c2[C@H](O)C[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C29H31NO12/c1-28(39)8-13(32)14-9(18(28)26(38)40-5)6-10-15(21(14)34)22(35)16-12(31)7-11-24(17(16)20(10)33)41-27-23(36)19(30(3)4)25(37)29(11,2)42-27/h6-7,13,18-19,23,25,27,31-32,34,36-37,39H,8H2,1-5H3/t13-,18-,19+,23-,25+,27+,28-,29-/m1/s1
• InChIKey: UEAXJNKEWITCAW-FBPKJKISSA-N
• XLogP: -0.07
• TPSA: 203.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	6
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 methyl (1R,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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 98060965) is methyl (1R,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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)c2[C@H](O)C[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@H]1O.

What is the InChIKey of methyl (1R,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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 UEAXJNKEWITCAW-FBPKJKISSA-N. The full InChI is InChI=1S/C29H31NO12/c1-28(39)8-13(32)14-9(18(28)26(38)40-5)6-10-15(21(14)34)22(35)16-12(31)7-11-24(17(16)20(10)33)41-27-23(36)19(30(3)4)25(37)29(11,2)42-27/h6-7,13,18-19,23,25,27,31-32,34,36-37,39H,8H2,1-5H3/t13-,18-,19+,23-,25+,27+,28-,29-/m1/s1.

What are the key properties of methyl (1R,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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 585.56 g/mol, XLogP of -0.07, 2 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-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 98060965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).