28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione

C30H38N4O6S — CID 46178954

IUPAC28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione
SMILESCN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c(n(C)c3c2)-c2ccccc2OCC1=O
InChIInChI=1S/C30H38N4O6S/c1-32-15-17-39-18-16-33(2)41(37,38)31-30(36)22-13-14-23-25(19-22)34(3)29(28(23)21-9-5-4-6-10-21)24-11-7-8-12-26(24)40-20-27(32)35/h7-8,11-14,19,21H,4-6,9-10,15-18,20H2,1-3H3,(H,31,36)
InChIKeyJKRPMFOXHVVOBW-UHFFFAOYSA-N
MW582.72 g/mol
LogP3.67
Rot. Bonds1

About 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione

28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione (PubChem CID 46178954) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione.

Molecular Properties

Compound Name28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione
PubChem CID46178954
Molecular FormulaC30H38N4O6S
Molecular Weight582.72 g/mol
Exact Mass582.25
IUPAC Name28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione
SMILESCN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c(n(C)c3c2)-c2ccccc2OCC1=O
InChIInChI=1S/C30H38N4O6S/c1-32-15-17-39-18-16-33(2)41(37,38)31-30(36)22-13-14-23-25(19-22)34(3)29(28(23)21-9-5-4-6-10-21)24-11-7-8-12-26(24)40-20-27(32)35/h7-8,11-14,19,21H,4-6,9-10,15-18,20H2,1-3H3,(H,31,36)
InChIKeyJKRPMFOXHVVOBW-UHFFFAOYSA-N
XLogP3.67
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione?
The IUPAC name of 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione (CID 46178954) is 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione.
What is the SMILES notation for 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione?
The canonical SMILES for 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione is CN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c(n(C)c3c2)-c2ccccc2OCC1=O.
What is the InChIKey of 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione?
The InChIKey is JKRPMFOXHVVOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-32-15-17-39-18-16-33(2)41(37,38)31-30(36)22-13-14-23-25(19-22)34(3)29(28(23)21-9-5-4-6-10-21)24-11-7-8-12-26(24)40-20-27(32)35/h7-8,11-14,19,21H,4-6,9-10,15-18,20H2,1-3H3,(H,31,36).
What are the key properties of 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione?
28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione has a molecular weight of 582.72 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-cyclohexyl-2,13,19-trimethyl-20,20-dioxo-10,16-dioxa-20λ6-thia-2,13,19,21-tetrazatetracyclo[21.3.1.13,26.04,9]octacosa-1(26),3(28),4,6,8,23(27),24-heptaene-12,22-dione is sourced from PubChem (CID 46178954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).