23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

C31H38N2O10 — CID 70406021

IUPAC23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
SMILESCCOCCNC1CC(C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O
InChIInChI=1S/C31H38N2O10/c1-6-41-8-7-32-16-12-30(2,40)11-13-9-14-19(24(36)18(13)16)25(37)20-17(34)10-15-27(21(20)23(14)35)42-29-26(38)22(33(4)5)28(39)31(15,3)43-29/h9-10,16,22,26,28-29,32,34,36,38-40H,6-8,11-12H2,1-5H3
InChIKeyAVAVYXCZTXHIFW-UHFFFAOYSA-N
MW598.65 g/mol
LogP0.85
Rot. Bonds6

About 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione (PubChem CID 70406021) has the molecular formula C31H38N2O10 and a molecular weight of 598.65 g/mol. Its IUPAC name is 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione.

Molecular Properties

Compound Name23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
PubChem CID70406021
Molecular FormulaC31H38N2O10
Molecular Weight598.65 g/mol
Exact Mass598.25
IUPAC Name23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
SMILESCCOCCNC1CC(C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O
InChIInChI=1S/C31H38N2O10/c1-6-41-8-7-32-16-12-30(2,40)11-13-9-14-19(24(36)18(13)16)25(37)20-17(34)10-15-27(21(20)23(14)35)42-29-26(38)22(33(4)5)28(39)31(15,3)43-29/h9-10,16,22,26,28-29,32,34,36,38-40H,6-8,11-12H2,1-5H3
InChIKeyAVAVYXCZTXHIFW-UHFFFAOYSA-N
XLogP0.85
TPSA178.25 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?
The IUPAC name of 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione (CID 70406021) is 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione.
What is the SMILES notation for 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?
The canonical SMILES for 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione is CCOCCNC1CC(C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O.
What is the InChIKey of 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?
The InChIKey is AVAVYXCZTXHIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O10/c1-6-41-8-7-32-16-12-30(2,40)11-13-9-14-19(24(36)18(13)16)25(37)20-17(34)10-15-27(21(20)23(14)35)42-29-26(38)22(33(4)5)28(39)31(15,3)43-29/h9-10,16,22,26,28-29,32,34,36,38-40H,6-8,11-12H2,1-5H3.
What are the key properties of 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?
23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione has a molecular weight of 598.65 g/mol, XLogP of 0.85, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(dimethylamino)-10-(2-ethoxyethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione is sourced from PubChem (CID 70406021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).