28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

C33H45N5O4S — CID 74434781

IUPAC28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
SMILESCC(C)N1CCN(C)C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1
InChIInChI=1S/C33H45N5O4S/c1-23(2)37-18-16-35(3)26-21-38-29-20-25(33(39)34-43(40,41)36(4)17-19-37)14-15-27(29)31(24-10-6-5-7-11-24)32(38)28-12-8-9-13-30(28)42-22-26/h8-9,12-15,20,23-24,26H,5-7,10-11,16-19,21-22H2,1-4H3,(H,34,39)
InChIKeySABPTONUAYZGKC-UHFFFAOYSA-N
MW607.82 g/mol
LogP4.68
Rot. Bonds2

About 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (PubChem CID 74434781) has the molecular formula C33H45N5O4S and a molecular weight of 607.82 g/mol. Its IUPAC name is 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.

Molecular Properties

Compound Name28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
PubChem CID74434781
Molecular FormulaC33H45N5O4S
Molecular Weight607.82 g/mol
Exact Mass607.32
IUPAC Name28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
SMILESCC(C)N1CCN(C)C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1
InChIInChI=1S/C33H45N5O4S/c1-23(2)37-18-16-35(3)26-21-38-29-20-25(33(39)34-43(40,41)36(4)17-19-37)14-15-27(29)31(24-10-6-5-7-11-24)32(38)28-12-8-9-13-30(28)42-22-26/h8-9,12-15,20,23-24,26H,5-7,10-11,16-19,21-22H2,1-4H3,(H,34,39)
InChIKeySABPTONUAYZGKC-UHFFFAOYSA-N
XLogP4.68
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.82
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
The IUPAC name of 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (CID 74434781) is 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.
What is the SMILES notation for 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
The canonical SMILES for 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is CC(C)N1CCN(C)C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1.
What is the InChIKey of 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
The InChIKey is SABPTONUAYZGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O4S/c1-23(2)37-18-16-35(3)26-21-38-29-20-25(33(39)34-43(40,41)36(4)17-19-37)14-15-27(29)31(24-10-6-5-7-11-24)32(38)28-12-8-9-13-30(28)42-22-26/h8-9,12-15,20,23-24,26H,5-7,10-11,16-19,21-22H2,1-4H3,(H,34,39).
What are the key properties of 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one has a molecular weight of 607.82 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is sourced from PubChem (CID 74434781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).