[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate

C36H47ClN4O10 — CID 146228607

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate
SMILESCOc1cc(N)ccc1NC(=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]2O[C@@]12C
InChIInChI=1S/C36H47ClN4O10/c1-19-9-8-10-28(48-7)36(45)18-27(49-34(44)40-36)20(2)32-35(3,51-32)29(50-33(43)39-23-12-11-22(38)16-25(23)46-5)17-30(42)41(4)24-14-21(13-19)15-26(47-6)31(24)37/h8-12,14-16,20,27-30,32,42,45H,13,17-18,38H2,1-7H3,(H,39,43)(H,40,44)/b10-8+,19-9+/t20-,27+,28-,29+,30?,32+,35+,36+/m1/s1
InChIKeyHGMGSWYBKDXRID-MMAOIYCYSA-N
MW731.24 g/mol
LogP4.76
Rot. Bonds5

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate (PubChem CID 146228607) has the molecular formula C36H47ClN4O10 and a molecular weight of 731.24 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate
PubChem CID146228607
Molecular FormulaC36H47ClN4O10
Molecular Weight731.24 g/mol
Exact Mass730.30
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate
SMILESCOc1cc(N)ccc1NC(=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]2O[C@@]12C
InChIInChI=1S/C36H47ClN4O10/c1-19-9-8-10-28(48-7)36(45)18-27(49-34(44)40-36)20(2)32-35(3,51-32)29(50-33(43)39-23-12-11-22(38)16-25(23)46-5)17-30(42)41(4)24-14-21(13-19)15-26(47-6)31(24)37/h8-12,14-16,20,27-30,32,42,45H,13,17-18,38H2,1-7H3,(H,39,43)(H,40,44)/b10-8+,19-9+/t20-,27+,28-,29+,30?,32+,35+,36+/m1/s1
InChIKeyHGMGSWYBKDXRID-MMAOIYCYSA-N
XLogP4.76
TPSA186.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.24
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate 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-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate (CID 146228607) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate is COc1cc(N)ccc1NC(=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]2O[C@@]12C.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate?
The InChIKey is HGMGSWYBKDXRID-MMAOIYCYSA-N. The full InChI is InChI=1S/C36H47ClN4O10/c1-19-9-8-10-28(48-7)36(45)18-27(49-34(44)40-36)20(2)32-35(3,51-32)29(50-33(43)39-23-12-11-22(38)16-25(23)46-5)17-30(42)41(4)24-14-21(13-19)15-26(47-6)31(24)37/h8-12,14-16,20,27-30,32,42,45H,13,17-18,38H2,1-7H3,(H,39,43)(H,40,44)/b10-8+,19-9+/t20-,27+,28-,29+,30?,32+,35+,36+/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate has a molecular weight of 731.24 g/mol, XLogP of 4.76, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate is sourced from PubChem (CID 146228607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).