27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione

C30H38N4O5S — CID 44625643

IUPAC27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione
SMILESCN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c(n(C)c3c2)-c2ccccc2OCC1=O
InChIInChI=1S/C30H38N4O5S/c1-32-17-9-10-18-33(2)40(37,38)31-30(36)22-15-16-23-25(19-22)34(3)29(28(23)21-11-5-4-6-12-21)24-13-7-8-14-26(24)39-20-27(32)35/h7-8,13-16,19,21H,4-6,9-12,17-18,20H2,1-3H3,(H,31,36)
InChIKeyMIPLGURQVCDRMI-UHFFFAOYSA-N
MW566.72 g/mol
LogP4.43
Rot. Bonds1

About 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione

27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione (PubChem CID 44625643) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione.

Molecular Properties

Compound Name27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione
PubChem CID44625643
Molecular FormulaC30H38N4O5S
Molecular Weight566.72 g/mol
Exact Mass566.26
IUPAC Name27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione
SMILESCN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c(n(C)c3c2)-c2ccccc2OCC1=O
InChIInChI=1S/C30H38N4O5S/c1-32-17-9-10-18-33(2)40(37,38)31-30(36)22-15-16-23-25(19-22)34(3)29(28(23)21-11-5-4-6-12-21)24-13-7-8-14-26(24)39-20-27(32)35/h7-8,13-16,19,21H,4-6,9-12,17-18,20H2,1-3H3,(H,31,36)
InChIKeyMIPLGURQVCDRMI-UHFFFAOYSA-N
XLogP4.43
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione?
The IUPAC name of 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione (CID 44625643) is 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione.
What is the SMILES notation for 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione?
The canonical SMILES for 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione is CN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c(n(C)c3c2)-c2ccccc2OCC1=O.
What is the InChIKey of 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione?
The InChIKey is MIPLGURQVCDRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-32-17-9-10-18-33(2)40(37,38)31-30(36)22-15-16-23-25(19-22)34(3)29(28(23)21-11-5-4-6-12-21)24-13-7-8-14-26(24)39-20-27(32)35/h7-8,13-16,19,21H,4-6,9-12,17-18,20H2,1-3H3,(H,31,36).
What are the key properties of 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione?
27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione has a molecular weight of 566.72 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 27-cyclohexyl-2,13,18-trimethyl-19,19-dioxo-10-oxa-19λ6-thia-2,13,18,20-tetrazatetracyclo[20.3.1.13,25.04,9]heptacosa-1(25),3(27),4,6,8,22(26),23-heptaene-12,21-dione is sourced from PubChem (CID 44625643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).