(1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione

C50H69NO11S2 — CID 162959062

About (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione

(1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione (PubChem CID 162959062) has the molecular formula C50H69NO11S2 and a molecular weight of 924.23 g/mol. Its IUPAC name is (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione.

Molecular Properties

• Compound Name: (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione
• PubChem CID: 162959062
• Molecular Formula: C50H69NO11S2
• Molecular Weight: 924.23 g/mol
• Exact Mass: 923.43
• IUPAC Name: (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione
• SMILES: CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@](O)(CO)C[C@]35C)[C@@H](O)SSC[C@@H]3CCC[C@@H](CO)[C@]35CCN(C5=O)c3cc(O)cc(c3)CC[C@]23[C@@H]1CC[C@@]43O
• InChI: InChI=1S/C50H69NO11S2/c1-27(2)28(3)40-41(62-40)49(60)12-6-9-30-19-35-36-21-38(55)48(22-39(56)45(59,26-53)25-44(35,48)4)43(58)64-63-24-32-8-5-7-31(23-52)46(32)15-16-51(42(46)57)33-17-29(18-34(54)20-33)10-13-47(30)37(49)11-14-50(36,47)61/h6,9,17-18,20-21,27-28,30-32,35,37,39-41,43,52-54,56,58-61H,5,7-8,10-16,19,22-26H2,1-4H3/t28-,30-,31+,32+,35+,37+,39-,40+,41-,43+,44-,45-,46-,47-,48+,49-,50-/m1/s1
• InChIKey: QZCDTCUBNVZXQB-KGKXMDBPSA-N
• XLogP: 5.06
• TPSA: 211.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	924.23
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione?

The IUPAC name of (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione (CID 162959062) is (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione.

What is the SMILES notation for (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione?

The canonical SMILES for (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione is CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@](O)(CO)C[C@]35C)[C@@H](O)SSC[C@@H]3CCC[C@@H](CO)[C@]35CCN(C5=O)c3cc(O)cc(c3)CC[C@]23[C@@H]1CC[C@@]43O.

What is the InChIKey of (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione?

The InChIKey is QZCDTCUBNVZXQB-KGKXMDBPSA-N. The full InChI is InChI=1S/C50H69NO11S2/c1-27(2)28(3)40-41(62-40)49(60)12-6-9-30-19-35-36-21-38(55)48(22-39(56)45(59,26-53)25-44(35,48)4)43(58)64-63-24-32-8-5-7-31(23-52)46(32)15-16-51(42(46)57)33-17-29(18-34(54)20-33)10-13-47(30)37(49)11-14-50(36,47)61/h6,9,17-18,20-21,27-28,30-32,35,37,39-41,43,52-54,56,58-61H,5,7-8,10-16,19,22-26H2,1-4H3/t28-,30-,31+,32+,35+,37+,39-,40+,41-,43+,44-,45-,46-,47-,48+,49-,50-/m1/s1.

What are the key properties of (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione?

(1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione has a molecular weight of 924.23 g/mol, XLogP of 5.06, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-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-39,43-dione is sourced from PubChem (CID 162959062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).