2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide
C62H105N3O39S4 — CID 158325599
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide
SMILESCNC(CCSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@]4(O)CO[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSCC(CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](O[C@]7(O)CO[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCS
InChIInChI=1S/C62H105N3O39S4/c1-24(69)3-8-89-10-11-90-9-4-26(70)15-25(52(85)64-6-12-105)19-108-21-32-49-37(75)42(80)60(97-32)104-62(88)23-92-55(44(82)51(62)84)99-45-28(16-66)93-56(38(76)33(45)71)101-48-31(20-107-14-5-27(63-2)53(86)65-7-13-106)96-58(40(78)35(48)73)100-47-30(18-68)95-59(41(79)36(47)74)103-61(87)22-91-54(43(81)50(61)83)98-46-29(17-67)94-57(102-49)39(77)34(46)72/h25,27-51,54-60,63,66-68,71-84,87-88,105-106H,3-23H2,1-2H3,(H,64,85)(H,65,86)/t25?,27?,28?,29?,30?,31?,32?,33-,34+,35+,36+,37+,38?,39?,40?,41?,42?,43?,44?,45+,46+,47+,48+,49+,50+,51+,54+,55-,56-,57+,58-,59+,60+,61+,62+/m0/s1
InChIKeyVHHOPECRMQTMSG-LFTJAKGBSA-N
MW1644.77 g/mol
LogP-12.78
Rot. Bonds30
About 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide
2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide (PubChem CID 158325599) has the molecular formula C62H105N3O39S4 and a molecular weight of 1644.77 g/mol. Its IUPAC name is 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide.
Molecular Properties
| Compound Name | 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide |
|---|---|
| PubChem CID | 158325599 |
| Molecular Formula | C62H105N3O39S4 |
| Molecular Weight | 1644.77 g/mol |
| Exact Mass | 1643.52 |
| IUPAC Name | 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide |
| SMILES | CNC(CCSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@]4(O)CO[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSCC(CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](O[C@]7(O)CO[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCS |
| InChI | InChI=1S/C62H105N3O39S4/c1-24(69)3-8-89-10-11-90-9-4-26(70)15-25(52(85)64-6-12-105)19-108-21-32-49-37(75)42(80)60(97-32)104-62(88)23-92-55(44(82)51(62)84)99-45-28(16-66)93-56(38(76)33(45)71)101-48-31(20-107-14-5-27(63-2)53(86)65-7-13-106)96-58(40(78)35(48)73)100-47-30(18-68)95-59(41(79)36(47)74)103-61(87)22-91-54(43(81)50(61)83)98-46-29(17-67)94-57(102-49)39(77)34(46)72/h25,27-51,54-60,63,66-68,71-84,87-88,105-106H,3-23H2,1-2H3,(H,64,85)(H,65,86)/t25?,27?,28?,29?,30?,31?,32?,33-,34+,35+,36+,37+,38?,39?,40?,41?,42?,43?,44?,45+,46+,47+,48+,49+,50+,51+,54+,55-,56-,57+,58-,59+,60+,61+,62+/m0/s1 |
| InChIKey | VHHOPECRMQTMSG-LFTJAKGBSA-N |
| XLogP | -12.78 |
| TPSA | 636.42 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1644.77 |
| LogP ≤ 5 | -12.78 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 44 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide?
The IUPAC name of 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide (CID 158325599) is 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide.
What is the SMILES notation for 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide?
The canonical SMILES for 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide is CNC(CCSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@]4(O)CO[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSCC(CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](O[C@]7(O)CO[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCS.
What is the InChIKey of 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide?
The InChIKey is VHHOPECRMQTMSG-LFTJAKGBSA-N. The full InChI is InChI=1S/C62H105N3O39S4/c1-24(69)3-8-89-10-11-90-9-4-26(70)15-25(52(85)64-6-12-105)19-108-21-32-49-37(75)42(80)60(97-32)104-62(88)23-92-55(44(82)51(62)84)99-45-28(16-66)93-56(38(76)33(45)71)101-48-31(20-107-14-5-27(63-2)53(86)65-7-13-106)96-58(40(78)35(48)73)100-47-30(18-68)95-59(41(79)36(47)74)103-61(87)22-91-54(43(81)50(61)83)98-46-29(17-67)94-57(102-49)39(77)34(46)72/h25,27-51,54-60,63,66-68,71-84,87-88,105-106H,3-23H2,1-2H3,(H,64,85)(H,65,86)/t25?,27?,28?,29?,30?,31?,32?,33-,34+,35+,36+,37+,38?,39?,40?,41?,42?,43?,44?,45+,46+,47+,48+,49+,50+,51+,54+,55-,56-,57+,58-,59+,60+,61+,62+/m0/s1.
What are the key properties of 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide?
2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide has a molecular weight of 1644.77 g/mol, XLogP of -12.78, 30 rotatable bonds, 24 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3S,6R,8R,11S,13R,16S,18R,21R,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-6,21,36,37,38,39,40,41,42,43,44,45,46,47,48,49-hexadecahydroxy-15,25,35-tris(hydroxymethyl)-30-[[3-(methylamino)-4-oxo-4-(2-sulfanylethylamino)butyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-(2-sulfanylethyl)hexanamide is sourced from PubChem (CID 158325599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158325599 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.