[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate

C43H63ClN4O11S2 — CID 88957084

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(C)=O)[C@]1(C)O[C@@]1(N)[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C43H63ClN4O11S2/c1-25-14-12-16-33(56-11)42(54)24-32(57-39(53)46-42)27(3)43(45)41(7,59-43)34(23-36(51)48(9)30-21-29(20-25)22-31(55-10)37(30)44)58-38(52)28(4)47(8)35(50)17-18-40(5,6)61-60-19-13-15-26(2)49/h12,14,16,21-22,27-28,32-34,54H,13,15,17-20,23-24,45H2,1-11H3,(H,46,53)/b16-12+,25-14+/t27-,28+,32+,33-,34+,41+,42+,43+/m1/s1
InChIKeyRWWVPUKDTPYLLD-AHJAGUHWSA-N
MW911.58 g/mol
LogP6.11
Rot. Bonds14

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate (PubChem CID 88957084) has the molecular formula C43H63ClN4O11S2 and a molecular weight of 911.58 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate
PubChem CID88957084
Molecular FormulaC43H63ClN4O11S2
Molecular Weight911.58 g/mol
Exact Mass910.36
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(C)=O)[C@]1(C)O[C@@]1(N)[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C43H63ClN4O11S2/c1-25-14-12-16-33(56-11)42(54)24-32(57-39(53)46-42)27(3)43(45)41(7,59-43)34(23-36(51)48(9)30-21-29(20-25)22-31(55-10)37(30)44)58-38(52)28(4)47(8)35(50)17-18-40(5,6)61-60-19-13-15-26(2)49/h12,14,16,21-22,27-28,32-34,54H,13,15,17-20,23-24,45H2,1-11H3,(H,46,53)/b16-12+,25-14+/t27-,28+,32+,33-,34+,41+,42+,43+/m1/s1
InChIKeyRWWVPUKDTPYLLD-AHJAGUHWSA-N
XLogP6.11
TPSA199.56 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.58
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate (CID 88957084) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(C)=O)[C@]1(C)O[C@@]1(N)[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate?
The InChIKey is RWWVPUKDTPYLLD-AHJAGUHWSA-N. The full InChI is InChI=1S/C43H63ClN4O11S2/c1-25-14-12-16-33(56-11)42(54)24-32(57-39(53)46-42)27(3)43(45)41(7,59-43)34(23-36(51)48(9)30-21-29(20-25)22-31(55-10)37(30)44)58-38(52)28(4)47(8)35(50)17-18-40(5,6)61-60-19-13-15-26(2)49/h12,14,16,21-22,27-28,32-34,54H,13,15,17-20,23-24,45H2,1-11H3,(H,46,53)/b16-12+,25-14+/t27-,28+,32+,33-,34+,41+,42+,43+/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate has a molecular weight of 911.58 g/mol, XLogP of 6.11, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-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-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate is sourced from PubChem (CID 88957084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).