(1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione

C35H36N4O7S2 — CID 162805765

About (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione

(1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione (PubChem CID 162805765) has the molecular formula C35H36N4O7S2 and a molecular weight of 688.83 g/mol. Its IUPAC name is (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione.

Molecular Properties

• Compound Name: (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione
• PubChem CID: 162805765
• Molecular Formula: C35H36N4O7S2
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.20
• IUPAC Name: (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSCc2c(ccnc2N)-c2cc(cc(N)n2)CC[C@H]2O[C@]24CCC[C@H]3[C@H]1OC4=O
• InChI: InChI=1S/C35H36N4O7S2/c1-17-12-23(40)29-24(43-17)15-25-28(30(29)41)20-4-3-8-35-26(46-35)6-5-18-13-22(39-27(36)14-18)19-7-10-38-32(37)21(19)16-48-47-11-9-34(2,45-25)31(20)44-33(35)42/h7,10,12-15,20,26,31,41H,3-6,8-9,11,16H2,1-2H3,(H2,36,39)(H2,37,38)/t20-,26-,31-,34+,35-/m1/s1
• InChIKey: XLWXSJGQPGEKIK-SQSHOTLRSA-N
• XLogP: 5.81
• TPSA: 176.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione?

The IUPAC name of (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione (CID 162805765) is (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione.

What is the SMILES notation for (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione?

The canonical SMILES for (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSCc2c(ccnc2N)-c2cc(cc(N)n2)CC[C@H]2O[C@]24CCC[C@H]3[C@H]1OC4=O.

What is the InChIKey of (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione?

The InChIKey is XLWXSJGQPGEKIK-SQSHOTLRSA-N. The full InChI is InChI=1S/C35H36N4O7S2/c1-17-12-23(40)29-24(43-17)15-25-28(30(29)41)20-4-3-8-35-26(46-35)6-5-18-13-22(39-27(36)14-18)19-7-10-38-32(37)21(19)16-48-47-11-9-34(2,45-25)31(20)44-33(35)42/h7,10,12-15,20,26,31,41H,3-6,8-9,11,16H2,1-2H3,(H2,36,39)(H2,37,38)/t20-,26-,31-,34+,35-/m1/s1.

What are the key properties of (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione?

(1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione has a molecular weight of 688.83 g/mol, XLogP of 5.81, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,22S,34R,40R)-8,15-diamino-32-hydroxy-22,28-dimethyl-2,23,27,39-tetraoxa-18,19-dithia-9,14-diazaoctacyclo[20.15.3.16,10.01,3.011,16.024,33.026,31.034,40]hentetraconta-6(41),7,9,11(16),12,14,24(33),25,28,31-decaene-30,38-dione is sourced from PubChem (CID 162805765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).