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

About methyl (1R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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 98177736) has the molecular formula C29H31NO11 and a molecular weight of 569.56 g/mol. Its IUPAC name is methyl (1R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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	98177736
Molecular Formula	C29H31NO11
Molecular Weight	569.56 g/mol
Exact Mass	569.19
IUPAC Name	methyl (1R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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](N(C)C)[C@H]1O
InChI	InChI=1S/C29H31NO11/c1-28(38)7-6-10-11(18(28)26(37)39-5)8-12-15(20(10)32)22(34)16-14(31)9-13-24(17(16)21(12)33)40-27-23(35)19(30(3)4)25(36)29(13,2)41-27/h8-9,18-19,23,25,27,31-32,35-36,38H,6-7H2,1-5H3/t18-,19+,23-,25+,27+,28-,29-/m1/s1
InChIKey	LIUWFJINGKUEER-GIBNCLGASA-N
XLogP	0.44
TPSA	183.29 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	2
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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 98177736) is methyl (1R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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](N(C)C)[C@H]1O.

What is the InChIKey of methyl (1R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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 LIUWFJINGKUEER-GIBNCLGASA-N. The full InChI is InChI=1S/C29H31NO11/c1-28(38)7-6-10-11(18(28)26(37)39-5)8-12-15(20(10)32)22(34)16-14(31)9-13-24(17(16)21(12)33)40-27-23(35)19(30(3)4)25(36)29(13,2)41-27/h8-9,18-19,23,25,27,31-32,35-36,38H,6-7H2,1-5H3/t18-,19+,23-,25+,27+,28-,29-/m1/s1.

What are the key properties of methyl (1R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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 569.56 g/mol, XLogP of 0.44, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12R,13S,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-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 98177736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).