[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate

C37H52ClN3O8 — CID 161263426

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate
SMILESC=C1N[C@]2(O)C[C@H](O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)C(C)N(C)C(=O)CCOC)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/[C@H]2C
InChIInChI=1S/C37H52ClN3O8/c1-21-12-11-13-23(3)37(45)20-29(47-26(6)39-37)24(4)34-36(7,49-34)30(48-35(44)25(5)40(8)31(42)14-15-46-10)19-32(43)41(9)28-18-27(16-21)17-22(2)33(28)38/h11-13,17-18,23-25,29-30,34,39,45H,6,14-16,19-20H2,1-5,7-10H3/b13-11+,21-12+/t23-,24-,25?,29+,30+,34+,36+,37+/m1/s1
InChIKeyJGJQUZXSJVRZQK-AYXXBMQBSA-N
MW702.29 g/mol
LogP4.82
Rot. Bonds6

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate (PubChem CID 161263426) has the molecular formula C37H52ClN3O8 and a molecular weight of 702.29 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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate
PubChem CID161263426
Molecular FormulaC37H52ClN3O8
Molecular Weight702.29 g/mol
Exact Mass701.34
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate
SMILESC=C1N[C@]2(O)C[C@H](O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)C(C)N(C)C(=O)CCOC)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/[C@H]2C
InChIInChI=1S/C37H52ClN3O8/c1-21-12-11-13-23(3)37(45)20-29(47-26(6)39-37)24(4)34-36(7,49-34)30(48-35(44)25(5)40(8)31(42)14-15-46-10)19-32(43)41(9)28-18-27(16-21)17-22(2)33(28)38/h11-13,17-18,23-25,29-30,34,39,45H,6,14-16,19-20H2,1-5,7-10H3/b13-11+,21-12+/t23-,24-,25?,29+,30+,34+,36+,37+/m1/s1
InChIKeyJGJQUZXSJVRZQK-AYXXBMQBSA-N
XLogP4.82
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.29
LogP ≤ 54.82
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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate (CID 161263426) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate is C=C1N[C@]2(O)C[C@H](O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)C(C)N(C)C(=O)CCOC)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/[C@H]2C.
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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate?
The InChIKey is JGJQUZXSJVRZQK-AYXXBMQBSA-N. The full InChI is InChI=1S/C37H52ClN3O8/c1-21-12-11-13-23(3)37(45)20-29(47-26(6)39-37)24(4)34-36(7,49-34)30(48-35(44)25(5)40(8)31(42)14-15-46-10)19-32(43)41(9)28-18-27(16-21)17-22(2)33(28)38/h11-13,17-18,23-25,29-30,34,39,45H,6,14-16,19-20H2,1-5,7-10H3/b13-11+,21-12+/t23-,24-,25?,29+,30+,34+,36+,37+/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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate has a molecular weight of 702.29 g/mol, XLogP of 4.82, 6 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-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[3-methoxypropanoyl(methyl)amino]propanoate is sourced from PubChem (CID 161263426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).