(2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone

C33H44N6O6S — CID 159069436

About (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone

(2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone (PubChem CID 159069436) has the molecular formula C33H44N6O6S and a molecular weight of 652.82 g/mol. Its IUPAC name is (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone
• PubChem CID: 159069436
• Molecular Formula: C33H44N6O6S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.30
• IUPAC Name: (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone
• SMILES: C=S(C)(=O)N1CCC[C@@]12/C=C/c1ccc3ccc(nc3c1)[C@@H](C)OC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC2=O
• InChI: InChI=1S/C33H44N6O6S/c1-20(2)28-29(40)34-21(3)30(41)38-17-7-9-26(37-38)31(42)45-22(4)25-13-12-24-11-10-23(19-27(24)35-25)14-16-33(32(43)36-28)15-8-18-39(33)46(5,6)44/h10-14,16,19-22,26,28,37H,5,7-9,15,17-18H2,1-4,6H3,(H,34,40)(H,36,43)/b16-14+/t21-,22+,26-,28-,33-,46?/m0/s1
• InChIKey: MDPSKCQLJYZZBB-PVGNTNLVSA-N
• XLogP: 2.10
• TPSA: 150.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone (CID 159069436) is (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone is C=S(C)(=O)N1CCC[C@@]12/C=C/c1ccc3ccc(nc3c1)[C@@H](C)OC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC2=O.

What is the InChIKey of (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone?

The InChIKey is MDPSKCQLJYZZBB-PVGNTNLVSA-N. The full InChI is InChI=1S/C33H44N6O6S/c1-20(2)28-29(40)34-21(3)30(41)38-17-7-9-26(37-38)31(42)45-22(4)25-13-12-24-11-10-23(19-27(24)35-25)14-16-33(32(43)36-28)15-8-18-39(33)46(5,6)44/h10-14,16,19-22,26,28,37H,5,7-9,15,17-18H2,1-4,6H3,(H,34,40)(H,36,43)/b16-14+/t21-,22+,26-,28-,33-,46?/m0/s1.

What are the key properties of (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone?

(2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone has a molecular weight of 652.82 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone is sourced from PubChem (CID 159069436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).