28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

C33H40N4O6S — CID 44608286

IUPAC28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCOc1ccc2c(c1)C(C)=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIInChI=1S/C33H40N4O6S/c1-21-27-19-24(42-4)11-13-25(27)31-30(22-8-6-5-7-9-22)26-12-10-23-18-29(26)37(31)20-28(21)33(39)35(2)14-16-43-17-15-36(3)44(40,41)34-32(23)38/h10-13,18-19,22H,5-9,14-17,20H2,1-4H3,(H,34,38)
InChIKeyRSHAKYUXYPBILY-UHFFFAOYSA-N
MW620.77 g/mol
LogP4.55
Rot. Bonds2

About 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (PubChem CID 44608286) has the molecular formula C33H40N4O6S and a molecular weight of 620.77 g/mol. Its IUPAC name is 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.

Molecular Properties

Compound Name28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
PubChem CID44608286
Molecular FormulaC33H40N4O6S
Molecular Weight620.77 g/mol
Exact Mass620.27
IUPAC Name28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCOc1ccc2c(c1)C(C)=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIInChI=1S/C33H40N4O6S/c1-21-27-19-24(42-4)11-13-25(27)31-30(22-8-6-5-7-9-22)26-12-10-23-18-29(26)37(31)20-28(21)33(39)35(2)14-16-43-17-15-36(3)44(40,41)34-32(23)38/h10-13,18-19,22H,5-9,14-17,20H2,1-4H3,(H,34,38)
InChIKeyRSHAKYUXYPBILY-UHFFFAOYSA-N
XLogP4.55
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.77
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The IUPAC name of 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (CID 44608286) is 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.
What is the SMILES notation for 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The canonical SMILES for 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is COc1ccc2c(c1)C(C)=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O.
What is the InChIKey of 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The InChIKey is RSHAKYUXYPBILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O6S/c1-21-27-19-24(42-4)11-13-25(27)31-30(22-8-6-5-7-9-22)26-12-10-23-18-29(26)37(31)20-28(21)33(39)35(2)14-16-43-17-15-36(3)44(40,41)34-32(23)38/h10-13,18-19,22H,5-9,14-17,20H2,1-4H3,(H,34,38).
What are the key properties of 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione has a molecular weight of 620.77 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-cyclohexyl-22-methoxy-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is sourced from PubChem (CID 44608286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).