30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione

C33H39N5O5S — CID 44608450

IUPAC30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCN2CCN(CC2)C1=O
InChIInChI=1S/C33H39N5O5S/c1-35-12-13-36-14-16-37(17-15-36)33(40)25-18-24-19-26(43-2)9-11-27(24)31-30(22-6-4-3-5-7-22)28-10-8-23(20-29(28)38(31)21-25)32(39)34-44(35,41)42/h8-11,18-20,22H,3-7,12-17,21H2,1-2H3,(H,34,39)
InChIKeyZTGRINHKBSIIFP-UHFFFAOYSA-N
MW617.77 g/mol
LogP3.83
Rot. Bonds2

About 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione

30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione (PubChem CID 44608450) has the molecular formula C33H39N5O5S and a molecular weight of 617.77 g/mol. Its IUPAC name is 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione.

Molecular Properties

Compound Name30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione
PubChem CID44608450
Molecular FormulaC33H39N5O5S
Molecular Weight617.77 g/mol
Exact Mass617.27
IUPAC Name30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCN2CCN(CC2)C1=O
InChIInChI=1S/C33H39N5O5S/c1-35-12-13-36-14-16-37(17-15-36)33(40)25-18-24-19-26(43-2)9-11-27(24)31-30(22-6-4-3-5-7-22)28-10-8-23(20-29(28)38(31)21-25)32(39)34-44(35,41)42/h8-11,18-20,22H,3-7,12-17,21H2,1-2H3,(H,34,39)
InChIKeyZTGRINHKBSIIFP-UHFFFAOYSA-N
XLogP3.83
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione?
The IUPAC name of 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione (CID 44608450) is 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione.
What is the SMILES notation for 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione?
The canonical SMILES for 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCN2CCN(CC2)C1=O.
What is the InChIKey of 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione?
The InChIKey is ZTGRINHKBSIIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S/c1-35-12-13-36-14-16-37(17-15-36)33(40)25-18-24-19-26(43-2)9-11-27(24)31-30(22-6-4-3-5-7-22)28-10-8-23(20-29(28)38(31)21-25)32(39)34-44(35,41)42/h8-11,18-20,22H,3-7,12-17,21H2,1-2H3,(H,34,39).
What are the key properties of 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione?
30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione has a molecular weight of 617.77 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-3,5(10),6,8,11(30),13,15,17(29)-octaene-2,18-dione is sourced from PubChem (CID 44608450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).