23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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

C32H37ClN4O5S — CID 71595316

IUPAC23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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
SMILESCN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2cc(Cl)ccc2-4)C(=O)C1
InChIInChI=1S/C32H37ClN4O5S/c1-35-12-14-42-15-13-36(2)43(40,41)34-32(39)22-8-10-27-28(18-22)37-19-24(29(38)20-35)16-23-17-25(33)9-11-26(23)31(37)30(27)21-6-4-3-5-7-21/h8-11,16-18,21H,3-7,12-15,19-20H2,1-2H3,(H,34,39)
InChIKeyFGZHPOHADBWWBM-UHFFFAOYSA-N
MW625.19 g/mol
LogP4.84
Rot. Bonds1

About 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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

23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 71595316) has the molecular formula C32H37ClN4O5S and a molecular weight of 625.19 g/mol. Its IUPAC name is 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 Name23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 CID71595316
Molecular FormulaC32H37ClN4O5S
Molecular Weight625.19 g/mol
Exact Mass624.22
IUPAC Name23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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
SMILESCN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2cc(Cl)ccc2-4)C(=O)C1
InChIInChI=1S/C32H37ClN4O5S/c1-35-12-14-42-15-13-36(2)43(40,41)34-32(39)22-8-10-27-28(18-22)37-19-24(29(38)20-35)16-23-17-25(33)9-11-26(23)31(37)30(27)21-6-4-3-5-7-21/h8-11,16-18,21H,3-7,12-15,19-20H2,1-2H3,(H,34,39)
InChIKeyFGZHPOHADBWWBM-UHFFFAOYSA-N
XLogP4.84
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.19
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 71595316) is 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 CN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2cc(Cl)ccc2-4)C(=O)C1.
What is the InChIKey of 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 FGZHPOHADBWWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O5S/c1-35-12-14-42-15-13-36(2)43(40,41)34-32(39)22-8-10-27-28(18-22)37-19-24(29(38)20-35)16-23-17-25(33)9-11-26(23)31(37)30(27)21-6-4-3-5-7-21/h8-11,16-18,21H,3-7,12-15,19-20H2,1-2H3,(H,34,39).
What are the key properties of 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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?
23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 625.19 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-chloro-29-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-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 71595316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).