29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione

C34H42N4O5S — CID 44608615

IUPAC29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCCCN(C)C1=O
InChIInChI=1S/C34H42N4O5S/c1-36-17-9-4-5-10-18-37(2)44(41,42)35-33(39)24-13-15-29-30(21-24)38-22-26(34(36)40)19-25-20-27(43-3)14-16-28(25)32(38)31(29)23-11-7-6-8-12-23/h13-16,19-21,23H,4-12,17-18,22H2,1-3H3,(H,35,39)
InChIKeySCXNSACNNZZIRD-UHFFFAOYSA-N
MW618.80 g/mol
LogP5.70
Rot. Bonds2

About 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione

29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione (PubChem CID 44608615) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione.

Molecular Properties

Compound Name29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione
PubChem CID44608615
Molecular FormulaC34H42N4O5S
Molecular Weight618.80 g/mol
Exact Mass618.29
IUPAC Name29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCCCN(C)C1=O
InChIInChI=1S/C34H42N4O5S/c1-36-17-9-4-5-10-18-37(2)44(41,42)35-33(39)24-13-15-29-30(21-24)38-22-26(34(36)40)19-25-20-27(43-3)14-16-28(25)32(38)31(29)23-11-7-6-8-12-23/h13-16,19-21,23H,4-12,17-18,22H2,1-3H3,(H,35,39)
InChIKeySCXNSACNNZZIRD-UHFFFAOYSA-N
XLogP5.70
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione?
The IUPAC name of 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione (CID 44608615) is 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione.
What is the SMILES notation for 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione?
The canonical SMILES for 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCCCN(C)C1=O.
What is the InChIKey of 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione?
The InChIKey is SCXNSACNNZZIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-36-17-9-4-5-10-18-37(2)44(41,42)35-33(39)24-13-15-29-30(21-24)38-22-26(34(36)40)19-25-20-27(43-3)14-16-28(25)32(38)31(29)23-11-7-6-8-12-23/h13-16,19-21,23H,4-12,17-18,22H2,1-3H3,(H,35,39).
What are the key properties of 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione?
29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione has a molecular weight of 618.80 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 29-cyclohexyl-23-methoxy-10,17-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,17-tetrazapentacyclo[17.8.1.12,6.13,27.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaene-7,18-dione is sourced from PubChem (CID 44608615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).