(18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione

C32H40N4O6S — CID 44608135

IUPAC(18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione
SMILESCOc1ccc2c(c1)C[C@@H]1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIInChI=1S/C32H40N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,18-19,21,24H,4-8,13-17,20H2,1-3H3,(H,33,37)/t24-/m1/s1
InChIKeyJYIVMQPLCGSFGI-XMMPIXPASA-N
MW608.76 g/mol
LogP3.93
Rot. Bonds2

About (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione

(18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione (PubChem CID 44608135) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione.

Molecular Properties

Compound Name(18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione
PubChem CID44608135
Molecular FormulaC32H40N4O6S
Molecular Weight608.76 g/mol
Exact Mass608.27
IUPAC Name(18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione
SMILESCOc1ccc2c(c1)C[C@@H]1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIInChI=1S/C32H40N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,18-19,21,24H,4-8,13-17,20H2,1-3H3,(H,33,37)/t24-/m1/s1
InChIKeyJYIVMQPLCGSFGI-XMMPIXPASA-N
XLogP3.93
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione?
The IUPAC name of (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione (CID 44608135) is (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione.
What is the SMILES notation for (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione?
The canonical SMILES for (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione is COc1ccc2c(c1)C[C@@H]1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O.
What is the InChIKey of (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione?
The InChIKey is JYIVMQPLCGSFGI-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,18-19,21,24H,4-8,13-17,20H2,1-3H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione?
(18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione has a molecular weight of 608.76 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-28-cyclohexyl-22-methoxy-10,16-dimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione is sourced from PubChem (CID 44608135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).