methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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

C32H37NO12 — CID 44566442

IUPACmethyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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
SMILESCCCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)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
InChIInChI=1S/C32H37NO12/c1-7-8-43-16-11-31(2,41)21(29(40)42-6)12-9-13-18(24(36)17(12)16)25(37)19-15(34)10-14-27(20(19)23(13)35)44-30-26(38)22(33(4)5)28(39)32(14,3)45-30/h9-10,16,21-22,26,28,30,34,36,38-39,41H,7-8,11H2,1-6H3/t16-,21-,22-,26-,28+,30+,31-,32+/m0/s1
InChIKeyFIFTYESPGBURPJ-UBQGWKQOSA-N
MW627.64 g/mol
LogP1.37
Rot. Bonds5

About methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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 44566442) has the molecular formula C32H37NO12 and a molecular weight of 627.64 g/mol. Its IUPAC name is methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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 Namemethyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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 CID44566442
Molecular FormulaC32H37NO12
Molecular Weight627.64 g/mol
Exact Mass627.23
IUPAC Namemethyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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
SMILESCCCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)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
InChIInChI=1S/C32H37NO12/c1-7-8-43-16-11-31(2,41)21(29(40)42-6)12-9-13-18(24(36)17(12)16)25(37)19-15(34)10-14-27(20(19)23(13)35)44-30-26(38)22(33(4)5)28(39)32(14,3)45-30/h9-10,16,21-22,26,28,30,34,36,38-39,41H,7-8,11H2,1-6H3/t16-,21-,22-,26-,28+,30+,31-,32+/m0/s1
InChIKeyFIFTYESPGBURPJ-UBQGWKQOSA-N
XLogP1.37
TPSA192.52 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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 44566442) is methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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 CCCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)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,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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 FIFTYESPGBURPJ-UBQGWKQOSA-N. The full InChI is InChI=1S/C32H37NO12/c1-7-8-43-16-11-31(2,41)21(29(40)42-6)12-9-13-18(24(36)17(12)16)25(37)19-15(34)10-14-27(20(19)23(13)35)44-30-26(38)22(33(4)5)28(39)32(14,3)45-30/h9-10,16,21-22,26,28,30,34,36,38-39,41H,7-8,11H2,1-6H3/t16-,21-,22-,26-,28+,30+,31-,32+/m0/s1.
What are the key properties of methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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 627.64 g/mol, XLogP of 1.37, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-propoxy-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 44566442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).