(4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid

C74H92ClN7O17 — CID 158050069

About (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid

(4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid (PubChem CID 158050069) has the molecular formula C74H92ClN7O17 and a molecular weight of 1387.03 g/mol. Its IUPAC name is (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid
• PubChem CID: 158050069
• Molecular Formula: C74H92ClN7O17
• Molecular Weight: 1387.03 g/mol
• Exact Mass: 1385.62
• IUPAC Name: (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid
• SMILES: CO[C@@H]1/C=C\C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc32)[C@]2(C)OC2[C@H](C)[C@@H]2C[C@]1(O)NC(=O)O2
• InChI: InChI=1S/C74H92ClN7O17/c1-45-19-17-27-62(93-10)74(92)42-61(97-71(90)77-74)47(3)69-73(5,99-69)63(41-66(86)80(8)59-39-49(37-45)38-46(2)68(59)75)98-70(89)48(4)79(7)65(85)31-34-95-36-35-94-33-18-26-60(83)57(28-29-67(87)88)76-64(84)30-32-82-51(40-50-20-11-16-25-58(50)82)43-78(6)81(9)72(91)96-44-56-54-23-14-12-21-52(54)53-22-13-15-24-55(53)56/h11-17,19-25,27,38-40,47-48,56-57,61-63,69,92H,18,26,28-37,41-44H2,1-10H3,(H,76,84)(H,77,90)(H,87,88)/b27-17-,45-19-/t47-,48+,57+,61+,62-,63+,69?,73+,74-/m1/s1
• InChIKey: RVBWVSGPCNLFQK-MUPQQUPQSA-N
• XLogP: 9.21
• TPSA: 286.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.03
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid?

The IUPAC name of (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid (CID 158050069) is (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid.

What is the SMILES notation for (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid?

The canonical SMILES for (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid is CO[C@@H]1/C=C\C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc32)[C@]2(C)OC2[C@H](C)[C@@H]2C[C@]1(O)NC(=O)O2.

What is the InChIKey of (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid?

The InChIKey is RVBWVSGPCNLFQK-MUPQQUPQSA-N. The full InChI is InChI=1S/C74H92ClN7O17/c1-45-19-17-27-62(93-10)74(92)42-61(97-71(90)77-74)47(3)69-73(5,99-69)63(41-66(86)80(8)59-39-49(37-45)38-46(2)68(59)75)98-70(89)48(4)79(7)65(85)31-34-95-36-35-94-33-18-26-60(83)57(28-29-67(87)88)76-64(84)30-32-82-51(40-50-20-11-16-25-58(50)82)43-78(6)81(9)72(91)96-44-56-54-23-14-12-21-52(54)53-22-13-15-24-55(53)56/h11-17,19-25,27,38-40,47-48,56-57,61-63,69,92H,18,26,28-37,41-44H2,1-10H3,(H,76,84)(H,77,90)(H,87,88)/b27-17-,45-19-/t47-,48+,57+,61+,62-,63+,69?,73+,74-/m1/s1.

What are the key properties of (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid?

(4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid has a molecular weight of 1387.03 g/mol, XLogP of 9.21, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid is sourced from PubChem (CID 158050069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).