10-butyl-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

C31H37NO9 — CID 57068223

IUPAC10-butyl-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
SMILESCCCCC1CC(C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O
InChIInChI=1S/C31H37NO9/c1-6-7-8-13-11-30(2,39)12-14-9-15-19(24(35)18(13)14)25(36)20-17(33)10-16-27(21(20)23(15)34)40-29-26(37)22(32(4)5)28(38)31(16,3)41-29/h9-10,13,22,26,28-29,33,35,37-39H,6-8,11-12H2,1-5H3
InChIKeyJDYBSPZCKUNJMH-UHFFFAOYSA-N
MW567.64 g/mol
LogP2.46
Rot. Bonds4

About 10-butyl-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-butyl-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 57068223) has the molecular formula C31H37NO9 and a molecular weight of 567.64 g/mol. Its IUPAC name is 10-butyl-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-butyl-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 CID57068223
Molecular FormulaC31H37NO9
Molecular Weight567.64 g/mol
Exact Mass567.25
IUPAC Name10-butyl-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
SMILESCCCCC1CC(C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O
InChIInChI=1S/C31H37NO9/c1-6-7-8-13-11-30(2,39)12-14-9-15-19(24(35)18(13)14)25(36)20-17(33)10-16-27(21(20)23(15)34)40-29-26(37)22(32(4)5)28(38)31(16,3)41-29/h9-10,13,22,26,28-29,33,35,37-39H,6-8,11-12H2,1-5H3
InChIKeyJDYBSPZCKUNJMH-UHFFFAOYSA-N
XLogP2.46
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 10-butyl-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-butyl-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-butyl-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 57068223) is 10-butyl-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-butyl-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-butyl-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 CCCCC1CC(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-butyl-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 JDYBSPZCKUNJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO9/c1-6-7-8-13-11-30(2,39)12-14-9-15-19(24(35)18(13)14)25(36)20-17(33)10-16-27(21(20)23(15)34)40-29-26(37)22(32(4)5)28(38)31(16,3)41-29/h9-10,13,22,26,28-29,33,35,37-39H,6-8,11-12H2,1-5H3.
What are the key properties of 10-butyl-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-butyl-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 567.64 g/mol, XLogP of 2.46, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-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 57068223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).