(13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione

C38H42N4O7S2 — CID 162795305

About (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione

(13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione (PubChem CID 162795305) has the molecular formula C38H42N4O7S2 and a molecular weight of 730.91 g/mol. Its IUPAC name is (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione.

Molecular Properties

• Compound Name: (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione
• PubChem CID: 162795305
• Molecular Formula: C38H42N4O7S2
• Molecular Weight: 730.91 g/mol
• Exact Mass: 730.25
• IUPAC Name: (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSC2(CCCCC2)c2c(ccnc2N)-c2cc(cc(N)n2)CC[C@H]2O[C@@]2(C)C(=O)O[C@@H]1C3
• InChI: InChI=1S/C38H42N4O7S2/c1-20-15-25(43)31-27(46-20)19-26-23(33(31)44)18-29-36(2,48-26)12-14-50-51-38(10-5-4-6-11-38)32-22(9-13-41-34(32)40)24-16-21(17-30(39)42-24)7-8-28-37(3,49-28)35(45)47-29/h9,13,15-17,19,28-29,44H,4-8,10-12,14,18H2,1-3H3,(H2,39,42)(H2,40,41)/t28-,29-,36+,37-/m1/s1
• InChIKey: TZBRZAQFWAYTJE-PMKGPLEQSA-N
• XLogP: 6.77
• TPSA: 176.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.91
LogP ≤ 5	6.77
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 (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione?

The IUPAC name of (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione (CID 162795305) is (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione.

What is the SMILES notation for (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione?

The canonical SMILES for (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSC2(CCCCC2)c2c(ccnc2N)-c2cc(cc(N)n2)CC[C@H]2O[C@@]2(C)C(=O)O[C@@H]1C3.

What is the InChIKey of (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione?

The InChIKey is TZBRZAQFWAYTJE-PMKGPLEQSA-N. The full InChI is InChI=1S/C38H42N4O7S2/c1-20-15-25(43)31-27(46-20)19-26-23(33(31)44)18-29-36(2,48-26)12-14-50-51-38(10-5-4-6-11-38)32-22(9-13-41-34(32)40)24-16-21(17-30(39)42-24)7-8-28-37(3,49-28)35(45)47-29/h9,13,15-17,19,28-29,44H,4-8,10-12,14,18H2,1-3H3,(H2,39,42)(H2,40,41)/t28-,29-,36+,37-/m1/s1.

What are the key properties of (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione?

(13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione has a molecular weight of 730.91 g/mol, XLogP of 6.77, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione is sourced from PubChem (CID 162795305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).