2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
C59H93N9O21S2 — CID 159002762
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
SMILESCCCOCCOCCOCCOCCOCCOCCOCCSCc1c(OC)ccc2c3c([nH]c12)S(=O)C[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)CC(=O)CNC(=O)[C@H](C3)NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C59H93N9O21S2/c1-6-10-83-11-12-84-13-14-85-15-16-86-17-18-87-19-20-88-21-22-89-23-24-90-33-42-48(82-5)9-8-39-41-27-43-54(76)61-29-37(70)25-40(35(3)7-2)53(75)62-30-50(74)63-45(34-91(81)58(41)67-52(39)42)55(77)65-44(28-49(60)73)59(80)68-31-38(71)26-46(68)56(78)66-51(57(79)64-43)36(4)47(72)32-69/h8-9,35-36,38,40,43-47,51,67,69,71-72H,6-7,10-34H2,1-5H3,(H2,60,73)(H,61,76)(H,62,75)(H,63,74)(H,64,79)(H,65,77)(H,66,78)/t35-,36-,38+,40-,43-,44-,45+,46-,47-,51-,91?/m0/s1
InChIKeyDUORWBMHBKNRFJ-VWWPWRQYSA-N
MW1328.57 g/mol
LogP-2.77
Rot. Bonds33
About 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (PubChem CID 159002762) has the molecular formula C59H93N9O21S2 and a molecular weight of 1328.57 g/mol. Its IUPAC name is 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.
Molecular Properties
| Compound Name | 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide |
|---|---|
| PubChem CID | 159002762 |
| Molecular Formula | C59H93N9O21S2 |
| Molecular Weight | 1328.57 g/mol |
| Exact Mass | 1327.59 |
| IUPAC Name | 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide |
| SMILES | CCCOCCOCCOCCOCCOCCOCCOCCSCc1c(OC)ccc2c3c([nH]c12)S(=O)C[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)CC(=O)CNC(=O)[C@H](C3)NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC1=O |
| InChI | InChI=1S/C59H93N9O21S2/c1-6-10-83-11-12-84-13-14-85-15-16-86-17-18-87-19-20-88-21-22-89-23-24-90-33-42-48(82-5)9-8-39-41-27-43-54(76)61-29-37(70)25-40(35(3)7-2)53(75)62-30-50(74)63-45(34-91(81)58(41)67-52(39)42)55(77)65-44(28-49(60)73)59(80)68-31-38(71)26-46(68)56(78)66-51(57(79)64-43)36(4)47(72)32-69/h8-9,35-36,38,40,43-47,51,67,69,71-72H,6-7,10-34H2,1-5H3,(H2,60,73)(H,61,76)(H,62,75)(H,63,74)(H,64,79)(H,65,77)(H,66,78)/t35-,36-,38+,40-,43-,44-,45+,46-,47-,51-,91?/m0/s1 |
| InChIKey | DUORWBMHBKNRFJ-VWWPWRQYSA-N |
| XLogP | -2.77 |
| TPSA | 422.46 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 91 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1328.57 |
| LogP ≤ 5 | -2.77 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?
The IUPAC name of 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (CID 159002762) is 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.
What is the SMILES notation for 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?
The canonical SMILES for 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is CCCOCCOCCOCCOCCOCCOCCOCCSCc1c(OC)ccc2c3c([nH]c12)S(=O)C[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)CC(=O)CNC(=O)[C@H](C3)NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?
The InChIKey is DUORWBMHBKNRFJ-VWWPWRQYSA-N. The full InChI is InChI=1S/C59H93N9O21S2/c1-6-10-83-11-12-84-13-14-85-15-16-86-17-18-87-19-20-88-21-22-89-23-24-90-33-42-48(82-5)9-8-39-41-27-43-54(76)61-29-37(70)25-40(35(3)7-2)53(75)62-30-50(74)63-45(34-91(81)58(41)67-52(39)42)55(77)65-44(28-49(60)73)59(80)68-31-38(71)26-46(68)56(78)66-51(57(79)64-43)36(4)47(72)32-69/h8-9,35-36,38,40,43-47,51,67,69,71-72H,6-7,10-34H2,1-5H3,(H2,60,73)(H,61,76)(H,62,75)(H,63,74)(H,64,79)(H,65,77)(H,66,78)/t35-,36-,38+,40-,43-,44-,45+,46-,47-,51-,91?/m0/s1.
What are the key properties of 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?
2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide has a molecular weight of 1328.57 g/mol, XLogP of -2.77, 33 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-23-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-27λ4-thia-3,6,12,15,25,29,32,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is sourced from PubChem (CID 159002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159002762 — identifiers, structure, computed properties (public domain)
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