[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate

C51H61ClN4O12 — CID 146535747

About [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate

[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate (PubChem CID 146535747) has the molecular formula C51H61ClN4O12 and a molecular weight of 957.52 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate
• PubChem CID: 146535747
• Molecular Formula: C51H61ClN4O12
• Molecular Weight: 957.52 g/mol
• Exact Mass: 956.40
• IUPAC Name: [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCN(C)C(=O)OCC1c3ccccc3-c3ccccc31)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](O)/C=C\C=C(\C)C2
• InChI: InChI=1S/C51H61ClN4O12/c1-29-15-13-20-41(57)51(63)27-40(66-48(61)53-51)30(2)46-50(4,68-46)42(26-44(59)56(7)38-24-32(23-29)25-39(64-8)45(38)52)67-47(60)31(3)55(6)43(58)21-14-22-54(5)49(62)65-28-37-35-18-11-9-16-33(35)34-17-10-12-19-36(34)37/h9-13,15-20,24-25,30-31,37,40-42,46,57,63H,14,21-23,26-28H2,1-8H3,(H,53,61)/b20-13-,29-15-/t30-,31+,40+,41-,42+,46?,50+,51+/m1/s1
• InChIKey: ZCGBMXIIKWMAGO-WNFNGLNGSA-N
• XLogP: 6.52
• TPSA: 197.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.52
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate (CID 146535747) is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCN(C)C(=O)OCC1c3ccccc3-c3ccccc31)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](O)/C=C\C=C(\C)C2.

What is the InChIKey of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate?

The InChIKey is ZCGBMXIIKWMAGO-WNFNGLNGSA-N. The full InChI is InChI=1S/C51H61ClN4O12/c1-29-15-13-20-41(57)51(63)27-40(66-48(61)53-51)30(2)46-50(4,68-46)42(26-44(59)56(7)38-24-32(23-29)25-39(64-8)45(38)52)67-47(60)31(3)55(6)43(58)21-14-22-54(5)49(62)65-28-37-35-18-11-9-16-33(35)34-17-10-12-19-36(34)37/h9-13,15-20,24-25,30-31,37,40-42,46,57,63H,14,21-23,26-28H2,1-8H3,(H,53,61)/b20-13-,29-15-/t30-,31+,40+,41-,42+,46?,50+,51+/m1/s1.

What are the key properties of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate?

[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate has a molecular weight of 957.52 g/mol, XLogP of 6.52, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-2,5,9,16-tetramethyl-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] (2S)-2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl-methylamino]propanoate is sourced from PubChem (CID 146535747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).