[(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate

C36H49ClN4O15 — CID 162860529

IUPAC[(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate
SMILESCNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)CC(C)=CC=C[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C36H49ClN4O15/c1-16-8-7-9-23(50-5)36(49)14-21(53-34(48)40-36)17(2)30-35(3,56-30)24(54-33(47)39-4)13-25(44)41(19-11-18(10-16)12-20(43)26(19)37)31-27(45)29(51-6)28(55-32(38)46)22(15-42)52-31/h7-9,11-12,17,21-24,27-31,42-43,45,49H,10,13-15H2,1-6H3,(H2,38,46)(H,39,47)(H,40,48)/t17-,21+,22+,23-,24+,27+,28+,29+,30+,31+,35+,36+/m1/s1
InChIKeyDSBWLIOTAPEUNX-RHHNDLQNSA-N
MW813.25 g/mol
LogP1.10
Rot. Bonds6

About [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate

[(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate (PubChem CID 162860529) has the molecular formula C36H49ClN4O15 and a molecular weight of 813.25 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate
PubChem CID162860529
Molecular FormulaC36H49ClN4O15
Molecular Weight813.25 g/mol
Exact Mass812.29
IUPAC Name[(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate
SMILESCNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)CC(C)=CC=C[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C36H49ClN4O15/c1-16-8-7-9-23(50-5)36(49)14-21(53-34(48)40-36)17(2)30-35(3,56-30)24(54-33(47)39-4)13-25(44)41(19-11-18(10-16)12-20(43)26(19)37)31-27(45)29(51-6)28(55-32(38)46)22(15-42)52-31/h7-9,11-12,17,21-24,27-31,42-43,45,49H,10,13-15H2,1-6H3,(H2,38,46)(H,39,47)(H,40,48)/t17-,21+,22+,23-,24+,27+,28+,29+,30+,31+,35+,36+/m1/s1
InChIKeyDSBWLIOTAPEUNX-RHHNDLQNSA-N
XLogP1.10
TPSA270.43 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.25
LogP ≤ 51.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate?
The IUPAC name of [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate (CID 162860529) is [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate?
The canonical SMILES for [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate is CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)CC(C)=CC=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,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate?
The InChIKey is DSBWLIOTAPEUNX-RHHNDLQNSA-N. The full InChI is InChI=1S/C36H49ClN4O15/c1-16-8-7-9-23(50-5)36(49)14-21(53-34(48)40-36)17(2)30-35(3,56-30)24(54-33(47)39-4)13-25(44)41(19-11-18(10-16)12-20(43)26(19)37)31-27(45)29(51-6)28(55-32(38)46)22(15-42)52-31/h7-9,11-12,17,21-24,27-31,42-43,45,49H,10,13-15H2,1-6H3,(H2,38,46)(H,39,47)(H,40,48)/t17-,21+,22+,23-,24+,27+,28+,29+,30+,31+,35+,36+/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate?
[(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate has a molecular weight of 813.25 g/mol, XLogP of 1.10, 6 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,20R,21S)-9-[(2S,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-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] N-methylcarbamate is sourced from PubChem (CID 162860529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).