(3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone

C56H85N15O11S — CID 71467213

About (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone

(3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone (PubChem CID 71467213) has the molecular formula C56H85N15O11S and a molecular weight of 1176.46 g/mol. Its IUPAC name is (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone.

Molecular Properties

• Compound Name: (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone
• PubChem CID: 71467213
• Molecular Formula: C56H85N15O11S
• Molecular Weight: 1176.46 g/mol
• Exact Mass: 1175.63
• IUPAC Name: (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone
• SMILES: CSCC[C@@H]1Nc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCNC1=O
• InChI: InChI=1S/C56H85N15O11S/c1-68-26-7-18-58-37-36(46(72)47(37)73)57-16-6-17-66-56(82)35(15-34-83-5)67-45-44(54(80)55(45)81)65-25-14-33-71(4)32-13-24-64-43-42(52(78)53(43)79)63-23-12-31-70(3)30-11-22-62-41-40(50(76)51(41)77)61-21-10-29-69(2)28-9-20-60-39-38(48(74)49(39)75)59-19-8-27-68/h35,57-65,67H,6-34H2,1-5H3,(H,66,82)/t35-/m0/s1
• InChIKey: BMXSNQXAWROESW-DHUJRADRSA-N
• XLogP: -0.92
• TPSA: 333.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.46
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone?

The IUPAC name of (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone (CID 71467213) is (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone.

What is the SMILES notation for (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone?

The canonical SMILES for (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone is CSCC[C@@H]1Nc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCNC1=O.

What is the InChIKey of (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone?

The InChIKey is BMXSNQXAWROESW-DHUJRADRSA-N. The full InChI is InChI=1S/C56H85N15O11S/c1-68-26-7-18-58-37-36(46(72)47(37)73)57-16-6-17-66-56(82)35(15-34-83-5)67-45-44(54(80)55(45)81)65-25-14-33-71(4)32-13-24-64-43-42(52(78)53(43)79)63-23-12-31-70(3)30-11-22-62-41-40(50(76)51(41)77)61-21-10-29-69(2)28-9-20-60-39-38(48(74)49(39)75)59-19-8-27-68/h35,57-65,67H,6-34H2,1-5H3,(H,66,82)/t35-/m0/s1.

What are the key properties of (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone?

(3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone has a molecular weight of 1176.46 g/mol, XLogP of -0.92, 3 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone is sourced from PubChem (CID 71467213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).