[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate

C38H54ClN3O8S — CID 121261654

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate
SMILESC/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(C)C)CC(=O)N(C)c2cc(cc(C)c2Cl)C1
InChIInChI=1S/C38H54ClN3O8S/c1-21(2)51-15-14-31(43)41(9)26(7)35(45)49-30-19-32(44)42(10)28-18-27(17-23(4)33(28)39)16-22(3)12-11-13-24(5)38(47)20-29(48-36(46)40-38)25(6)34-37(30,8)50-34/h11-13,17-18,21,24-26,29-30,34,47H,14-16,19-20H2,1-10H3,(H,40,46)/b13-11+,22-12+/t24-,25-,26+,29+,30+,34+,37+,38+/m1/s1
InChIKeyOFXZDVLJMFSEMS-VXPQWXAWSA-N
MW748.38 g/mol
LogP5.97
Rot. Bonds7

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate (PubChem CID 121261654) has the molecular formula C38H54ClN3O8S and a molecular weight of 748.38 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate
PubChem CID121261654
Molecular FormulaC38H54ClN3O8S
Molecular Weight748.38 g/mol
Exact Mass747.33
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate
SMILESC/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(C)C)CC(=O)N(C)c2cc(cc(C)c2Cl)C1
InChIInChI=1S/C38H54ClN3O8S/c1-21(2)51-15-14-31(43)41(9)26(7)35(45)49-30-19-32(44)42(10)28-18-27(17-23(4)33(28)39)16-22(3)12-11-13-24(5)38(47)20-29(48-36(46)40-38)25(6)34-37(30,8)50-34/h11-13,17-18,21,24-26,29-30,34,47H,14-16,19-20H2,1-10H3,(H,40,46)/b13-11+,22-12+/t24-,25-,26+,29+,30+,34+,37+,38+/m1/s1
InChIKeyOFXZDVLJMFSEMS-VXPQWXAWSA-N
XLogP5.97
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.38
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)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)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate (CID 121261654) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate is C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(C)C)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate?
The InChIKey is OFXZDVLJMFSEMS-VXPQWXAWSA-N. The full InChI is InChI=1S/C38H54ClN3O8S/c1-21(2)51-15-14-31(43)41(9)26(7)35(45)49-30-19-32(44)42(10)28-18-27(17-23(4)33(28)39)16-22(3)12-11-13-24(5)38(47)20-29(48-36(46)40-38)25(6)34-37(30,8)50-34/h11-13,17-18,21,24-26,29-30,34,47H,14-16,19-20H2,1-10H3,(H,40,46)/b13-11+,22-12+/t24-,25-,26+,29+,30+,34+,37+,38+/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate has a molecular weight of 748.38 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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(3-propan-2-ylsulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 121261654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).