(1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione

C55H78N2O11S2 — CID 162952319

About (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione

(1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione (PubChem CID 162952319) has the molecular formula C55H78N2O11S2 and a molecular weight of 1007.37 g/mol. Its IUPAC name is (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione.

Molecular Properties

• Compound Name: (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
• PubChem CID: 162952319
• Molecular Formula: C55H78N2O11S2
• Molecular Weight: 1007.37 g/mol
• Exact Mass: 1006.50
• IUPAC Name: (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
• SMILES: CNC[C@H]1CC[C@@]2(CN3C(=O)[C@@]24[C@H](CO)CCC[C@H]4CSS[C@@H](O)[C@@]24C[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]2C[C@@H]5C=CC[C@](O)([C@@H]6O[C@H]6[C@H](C)C(C)C)[C@H]6CC[C@@](O)(C2=CC4=O)[C@@]65CCc2cc(O)cc3c2)[C@@H]1O
• InChI: InChI=1S/C55H78N2O11S2/c1-29(2)30(3)44-46(68-44)53(66)14-7-10-33-20-38-39-22-43(62)52(24-41(61)40(60)23-49(38,52)4)48(65)70-69-27-35-9-6-8-34(26-58)55(35)47(64)57(28-50(55)15-12-32(25-56-5)45(50)63)36-18-31(19-37(59)21-36)11-16-51(33)42(53)13-17-54(39,51)67/h7,10,18-19,21-22,29-30,32-35,38,40-42,44-46,48,56,58-61,63,65-67H,6,8-9,11-17,20,23-28H2,1-5H3/t30-,32-,33+,34+,35+,38+,40+,41-,42+,44+,45-,46-,48-,49-,50-,51-,52+,53-,54-,55+/m1/s1
• InChIKey: FHEYJWIHETUBEY-SUKVEBBZSA-N
• XLogP: 5.29
• TPSA: 223.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.37
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?

The IUPAC name of (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione (CID 162952319) is (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione.

What is the SMILES notation for (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?

The canonical SMILES for (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione is CNC[C@H]1CC[C@@]2(CN3C(=O)[C@@]24[C@H](CO)CCC[C@H]4CSS[C@@H](O)[C@@]24C[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]2C[C@@H]5C=CC[C@](O)([C@@H]6O[C@H]6[C@H](C)C(C)C)[C@H]6CC[C@@](O)(C2=CC4=O)[C@@]65CCc2cc(O)cc3c2)[C@@H]1O.

What is the InChIKey of (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?

The InChIKey is FHEYJWIHETUBEY-SUKVEBBZSA-N. The full InChI is InChI=1S/C55H78N2O11S2/c1-29(2)30(3)44-46(68-44)53(66)14-7-10-33-20-38-39-22-43(62)52(24-41(61)40(60)23-49(38,52)4)48(65)70-69-27-35-9-6-8-34(26-58)55(35)47(64)57(28-50(55)15-12-32(25-56-5)45(50)63)36-18-31(19-37(59)21-36)11-16-51(33)42(53)13-17-54(39,51)67/h7,10,18-19,21-22,29-30,32-35,38,40-42,44-46,48,56,58-61,63,65-67H,6,8-9,11-17,20,23-28H2,1-5H3/t30-,32-,33+,34+,35+,38+,40+,41-,42+,44+,45-,46-,48-,49-,50-,51-,52+,53-,54-,55+/m1/s1.

What are the key properties of (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?

(1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione has a molecular weight of 1007.37 g/mol, XLogP of 5.29, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione is sourced from PubChem (CID 162952319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).