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

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).