[(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-aminoacetate

C31H42ClN3O6 — CID 158175940

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-aminoacetate

[(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-aminoacetate (PubChem CID 158175940) has the molecular formula C31H42ClN3O6 and a molecular weight of 588.15 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-aminoacetate.

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-aminoacetate
• PubChem CID: 158175940
• Molecular Formula: C31H42ClN3O6
• Molecular Weight: 588.15 g/mol
• Exact Mass: 587.28
• 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-aminoacetate
• SMILES: C=C1N[C@]2(O)C[C@H](O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)CN)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/[C@H]2C
• InChI: InChI=1S/C31H42ClN3O6/c1-17-9-8-10-19(3)31(38)15-24(39-21(5)34-31)20(4)29-30(6,41-29)25(40-27(37)16-33)14-26(36)35(7)23-13-22(11-17)12-18(2)28(23)32/h8-10,12-13,19-20,24-25,29,34,38H,5,11,14-16,33H2,1-4,6-7H3/b10-8+,17-9+/t19-,20-,24+,25+,29+,30+,31+/m1/s1
• InChIKey: ZDTHNXRCGUFMQF-VDUWHQMHSA-N
• XLogP: 3.90
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.15
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,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-aminoacetate?

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-aminoacetate (CID 158175940) 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-aminoacetate.

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-aminoacetate?

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-aminoacetate is C=C1N[C@]2(O)C[C@H](O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)CN)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-aminoacetate?

The InChIKey is ZDTHNXRCGUFMQF-VDUWHQMHSA-N. The full InChI is InChI=1S/C31H42ClN3O6/c1-17-9-8-10-19(3)31(38)15-24(39-21(5)34-31)20(4)29-30(6,41-29)25(40-27(37)16-33)14-26(36)35(7)23-13-22(11-17)12-18(2)28(23)32/h8-10,12-13,19-20,24-25,29,34,38H,5,11,14-16,33H2,1-4,6-7H3/b10-8+,17-9+/t19-,20-,24+,25+,29+,30+,31+/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-aminoacetate?

[(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-aminoacetate has a molecular weight of 588.15 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 8 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-aminoacetate is sourced from PubChem (CID 158175940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).