[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate

C44H66ClN5O11S — CID 155762873

About [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate

[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate (PubChem CID 155762873) has the molecular formula C44H66ClN5O11S and a molecular weight of 908.56 g/mol. Its IUPAC name is [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate
• PubChem CID: 155762873
• Molecular Formula: C44H66ClN5O11S
• Molecular Weight: 908.56 g/mol
• Exact Mass: 907.42
• IUPAC Name: [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate
• SMILES: CNCCN(C)C(=O)CSC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2OC12C
• InChI: InChI=1S/C44H66ClN5O11S/c1-26-14-13-15-33(58-12)44(56)24-32(59-41(55)47-44)27(2)39-43(6,61-39)34(23-36(52)50(10)30-21-29(20-26)22-31(57-11)38(30)45)60-40(54)28(3)49(9)35(51)16-17-42(4,5)62-25-37(53)48(8)19-18-46-7/h13-15,21-22,27-28,32-34,39,46,56H,16-20,23-25H2,1-12H3,(H,47,55)/b15-13+,26-14+/t27-,28+,32+,33-,34+,39+,43?,44+/m1/s1
• InChIKey: OVPGWCHRYLVWJU-LQZOEOLVSA-N
• XLogP: 4.48
• TPSA: 188.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate (CID 155762873) is [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate is CNCCN(C)C(=O)CSC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2OC12C.

What is the InChIKey of [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate?

The InChIKey is OVPGWCHRYLVWJU-LQZOEOLVSA-N. The full InChI is InChI=1S/C44H66ClN5O11S/c1-26-14-13-15-33(58-12)44(56)24-32(59-41(55)47-44)27(2)39-43(6,61-39)34(23-36(52)50(10)30-21-29(20-26)22-31(57-11)38(30)45)60-40(54)28(3)49(9)35(51)16-17-42(4,5)62-25-37(53)48(8)19-18-46-7/h13-15,21-22,27-28,32-34,39,46,56H,16-20,23-25H2,1-12H3,(H,47,55)/b15-13+,26-14+/t27-,28+,32+,33-,34+,39+,43?,44+/m1/s1.

What are the key properties of [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate?

[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate has a molecular weight of 908.56 g/mol, XLogP of 4.48, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl-[4-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate is sourced from PubChem (CID 155762873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).