[(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C107H138N16O26S — CID 161229919

About [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 161229919) has the molecular formula C107H138N16O26S and a molecular weight of 2096.43 g/mol. Its IUPAC name is [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 161229919
• Molecular Formula: C107H138N16O26S
• Molecular Weight: 2096.43 g/mol
• Exact Mass: 2094.97
• IUPAC Name: [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)OC2C[C@H]3OC[C@@]3(OC(C)=O)C3C(OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c5ccccc5)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]23C)C4(C)C)C1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(C)=O)C(C)CC)C(C)CC
• InChI: InChI=1S/C107H138N16O26S/c1-12-57(3)84(98(138)117-71(41-28-29-46-108)95(135)120-85(58(4)13-2)99(139)119-75(50-67-54-114-70-40-27-26-39-68(67)70)97(137)118-74(60(6)124)49-63-31-18-14-19-32-63)121-96(136)73(43-44-80(110)127)116-94(134)72(42-30-47-113-103(111)112)115-93(133)69(109)55-150-77-51-81(128)123(100(77)140)48-45-82(129)147-78-52-79-106(56-144-79,149-62(8)126)89-91(148-101(141)66-37-24-17-25-38-66)107(143)53-76(59(5)83(104(107,9)10)88(145-61(7)125)90(131)105(78,89)11)146-102(142)87(130)86(64-33-20-15-21-34-64)122-92(132)65-35-22-16-23-36-65/h14-27,31-40,54,57-58,69,71-79,84-89,91,114,130,143H,12-13,28-30,41-53,55-56,108-109H2,1-11H3,(H2,110,127)(H,115,133)(H,116,134)(H,117,138)(H,118,137)(H,119,139)(H,120,135)(H,121,136)(H,122,132)(H4,111,112,113)/t57?,58?,69-,71-,72-,73-,74-,75-,76-,77?,78?,79+,84-,85-,86-,87+,88+,89?,91?,105+,106-,107+/m0/s1
• InChIKey: WUXQAXUZXXTGPP-RKAXLUMVSA-N
• XLogP: 3.56
• TPSA: 658.33 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 51
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.43
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 161229919) is [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)OC2C[C@H]3OC[C@@]3(OC(C)=O)C3C(OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c5ccccc5)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]23C)C4(C)C)C1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(C)=O)C(C)CC)C(C)CC.

What is the InChIKey of [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is WUXQAXUZXXTGPP-RKAXLUMVSA-N. The full InChI is InChI=1S/C107H138N16O26S/c1-12-57(3)84(98(138)117-71(41-28-29-46-108)95(135)120-85(58(4)13-2)99(139)119-75(50-67-54-114-70-40-27-26-39-68(67)70)97(137)118-74(60(6)124)49-63-31-18-14-19-32-63)121-96(136)73(43-44-80(110)127)116-94(134)72(42-30-47-113-103(111)112)115-93(133)69(109)55-150-77-51-81(128)123(100(77)140)48-45-82(129)147-78-52-79-106(56-144-79,149-62(8)126)89-91(148-101(141)66-37-24-17-25-38-66)107(143)53-76(59(5)83(104(107,9)10)88(145-61(7)125)90(131)105(78,89)11)146-102(142)87(130)86(64-33-20-15-21-34-64)122-92(132)65-35-22-16-23-36-65/h14-27,31-40,54,57-58,69,71-79,84-89,91,114,130,143H,12-13,28-30,41-53,55-56,108-109H2,1-11H3,(H2,110,127)(H,115,133)(H,116,134)(H,117,138)(H,118,137)(H,119,139)(H,120,135)(H,121,136)(H,122,132)(H4,111,112,113)/t57?,58?,69-,71-,72-,73-,74-,75-,76-,77?,78?,79+,84-,85-,86-,87+,88+,89?,91?,105+,106-,107+/m0/s1.

What are the key properties of [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 2096.43 g/mol, XLogP of 3.56, 51 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,10S,12R,15S)-4,12-diacetyloxy-9-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyloxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 161229919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).