(13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione

C35H38N4O8S2 — CID 163023659

About (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione

(13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione (PubChem CID 163023659) has the molecular formula C35H38N4O8S2 and a molecular weight of 706.84 g/mol. Its IUPAC name is (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione.

Molecular Properties

• Compound Name: (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione
• PubChem CID: 163023659
• Molecular Formula: C35H38N4O8S2
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.21
• IUPAC Name: (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSCc2c(ccnc2N)-c2cc(cc(N)n2)CC[C@@H]2O[C@@]2(CCCO)C(=O)O[C@H]1C3
• InChI: InChI=1S/C35H38N4O8S2/c1-18-12-24(41)30-26(44-18)16-25-21(31(30)42)15-28-34(2,46-25)8-11-48-49-17-22-20(6-9-38-32(22)37)23-13-19(14-29(36)39-23)4-5-27-35(47-27,7-3-10-40)33(43)45-28/h6,9,12-14,16,27-28,40,42H,3-5,7-8,10-11,15,17H2,1-2H3,(H2,36,39)(H2,37,38)/t27-,28-,34-,35+/m0/s1
• InChIKey: AXZSVODTZNWWPW-XLMXBXQPSA-N
• XLogP: 4.86
• TPSA: 196.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione?

The IUPAC name of (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione (CID 163023659) is (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione.

What is the SMILES notation for (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione?

The canonical SMILES for (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSCc2c(ccnc2N)-c2cc(cc(N)n2)CC[C@@H]2O[C@@]2(CCCO)C(=O)O[C@H]1C3.

What is the InChIKey of (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione?

The InChIKey is AXZSVODTZNWWPW-XLMXBXQPSA-N. The full InChI is InChI=1S/C35H38N4O8S2/c1-18-12-24(41)30-26(44-18)16-25-21(31(30)42)15-28-34(2,46-25)8-11-48-49-17-22-20(6-9-38-32(22)37)23-13-19(14-29(36)39-23)4-5-27-35(47-27,7-3-10-40)33(43)45-28/h6,9,12-14,16,27-28,40,42H,3-5,7-8,10-11,15,17H2,1-2H3,(H2,36,39)(H2,37,38)/t27-,28-,34-,35+/m0/s1.

What are the key properties of (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione?

(13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione has a molecular weight of 706.84 g/mol, XLogP of 4.86, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,26S,29R,31S)-6,36-diamino-23-hydroxy-29-(3-hydroxypropyl)-13,19-dimethyl-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-21,28-dione is sourced from PubChem (CID 163023659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).