[(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate

C49H71N9O15S — CID 159222614

About [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate

[(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate (PubChem CID 159222614) has the molecular formula C49H71N9O15S and a molecular weight of 1058.22 g/mol. Its IUPAC name is [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate
• PubChem CID: 159222614
• Molecular Formula: C49H71N9O15S
• Molecular Weight: 1058.22 g/mol
• Exact Mass: 1057.48
• IUPAC Name: [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)COC(=O)CCCCCCCN)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C49H71N9O15S/c1-4-25(2)43-47(70)53-20-40(65)54-34-24-74(72)48-32(31-12-11-29(59)18-33(31)55-48)14-27(45(68)52-21-41(66)56-43)15-37(62)44(26(3)38(63)23-73-42(67)10-8-6-5-7-9-13-50)57-46(69)35-19-30(60)22-58(35)49(71)28(16-36(34)61)17-39(51)64/h11-12,18,25-28,30,34-35,38,43-44,55,59-60,63H,4-10,13-17,19-24,50H2,1-3H3,(H2,51,64)(H,52,68)(H,53,70)(H,54,65)(H,56,66)(H,57,69)/t25-,26-,27?,28-,30?,34?,35-,38-,43-,44-,74+/m0/s1
• InChIKey: VUYLLTYZYPJHQN-HKDQTQADSA-N
• XLogP: -1.89
• TPSA: 388.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.22
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate?

The IUPAC name of [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate (CID 159222614) is [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate.

What is the SMILES notation for [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate?

The canonical SMILES for [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)COC(=O)CCCCCCCN)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate?

The InChIKey is VUYLLTYZYPJHQN-HKDQTQADSA-N. The full InChI is InChI=1S/C49H71N9O15S/c1-4-25(2)43-47(70)53-20-40(65)54-34-24-74(72)48-32(31-12-11-29(59)18-33(31)55-48)14-27(45(68)52-21-41(66)56-43)15-37(62)44(26(3)38(63)23-73-42(67)10-8-6-5-7-9-13-50)57-46(69)35-19-30(60)22-58(35)49(71)28(16-36(34)61)17-39(51)64/h11-12,18,25-28,30,34-35,38,43-44,55,59-60,63H,4-10,13-17,19-24,50H2,1-3H3,(H2,51,64)(H,52,68)(H,53,70)(H,54,65)(H,56,66)(H,57,69)/t25-,26-,27?,28-,30?,34?,35-,38-,43-,44-,74+/m0/s1.

What are the key properties of [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate?

[(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate has a molecular weight of 1058.22 g/mol, XLogP of -1.89, 15 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutyl] 8-aminooctanoate is sourced from PubChem (CID 159222614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).