10-(butylamino)-23-(dimethylamino)-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

C31H38N2O9 — CID 57164724

IUPAC10-(butylamino)-23-(dimethylamino)-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
SMILESCCCCNC1CC(C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O
InChIInChI=1S/C31H38N2O9/c1-6-7-8-32-16-12-30(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)41-29-26(38)22(33(4)5)28(39)31(15,3)42-29/h9-10,16,22,26,28-29,32,34,36,38-40H,6-8,11-12H2,1-5H3
InChIKeyQSINFCSDKRWVRN-UHFFFAOYSA-N
MW582.65 g/mol
LogP1.62
Rot. Bonds5

About 10-(butylamino)-23-(dimethylamino)-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

10-(butylamino)-23-(dimethylamino)-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 57164724) has the molecular formula C31H38N2O9 and a molecular weight of 582.65 g/mol. Its IUPAC name is 10-(butylamino)-23-(dimethylamino)-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 Name10-(butylamino)-23-(dimethylamino)-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 CID57164724
Molecular FormulaC31H38N2O9
Molecular Weight582.65 g/mol
Exact Mass582.26
IUPAC Name10-(butylamino)-23-(dimethylamino)-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
SMILESCCCCNC1CC(C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O
InChIInChI=1S/C31H38N2O9/c1-6-7-8-32-16-12-30(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)41-29-26(38)22(33(4)5)28(39)31(15,3)42-29/h9-10,16,22,26,28-29,32,34,36,38-40H,6-8,11-12H2,1-5H3
InChIKeyQSINFCSDKRWVRN-UHFFFAOYSA-N
XLogP1.62
TPSA169.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 10-(butylamino)-23-(dimethylamino)-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 10-(butylamino)-23-(dimethylamino)-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 10-(butylamino)-23-(dimethylamino)-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 57164724) is 10-(butylamino)-23-(dimethylamino)-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 10-(butylamino)-23-(dimethylamino)-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 10-(butylamino)-23-(dimethylamino)-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 CCCCNC1CC(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 10-(butylamino)-23-(dimethylamino)-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 QSINFCSDKRWVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O9/c1-6-7-8-32-16-12-30(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)41-29-26(38)22(33(4)5)28(39)31(15,3)42-29/h9-10,16,22,26,28-29,32,34,36,38-40H,6-8,11-12H2,1-5H3.
What are the key properties of 10-(butylamino)-23-(dimethylamino)-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?
10-(butylamino)-23-(dimethylamino)-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 582.65 g/mol, XLogP of 1.62, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(butylamino)-23-(dimethylamino)-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 57164724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).