[11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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

C34H46ClN3O14 — CID 74080912

IUPAC[11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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)OC1CC(=O)N(C2OC(CO)C(O)C(O)C2O)c2cc(cc(O)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C
InChIInChI=1S/C34H46ClN3O14/c1-15-7-6-8-22(48-5)34(47)13-20(50-32(46)37-34)16(2)29-33(3,52-29)23(51-31(45)36-4)12-24(41)38(18-10-17(9-15)11-19(40)25(18)35)30-28(44)27(43)26(42)21(14-39)49-30/h6-8,10-11,16,20-23,26-30,39-40,42-44,47H,9,12-14H2,1-5H3,(H,36,45)(H,37,46)
InChIKeyAGYKXXWEWXVDFQ-UHFFFAOYSA-N
MW756.20 g/mol
LogP0.35
Rot. Bonds4

About [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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

[11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 74080912) has the molecular formula C34H46ClN3O14 and a molecular weight of 756.20 g/mol. Its IUPAC name is [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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[11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CID74080912
Molecular FormulaC34H46ClN3O14
Molecular Weight756.20 g/mol
Exact Mass755.27
IUPAC Name[11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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)OC1CC(=O)N(C2OC(CO)C(O)C(O)C2O)c2cc(cc(O)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C
InChIInChI=1S/C34H46ClN3O14/c1-15-7-6-8-22(48-5)34(47)13-20(50-32(46)37-34)16(2)29-33(3,52-29)23(51-31(45)36-4)12-24(41)38(18-10-17(9-15)11-19(40)25(18)35)30-28(44)27(43)26(42)21(14-39)49-30/h6-8,10-11,16,20-23,26-30,39-40,42-44,47H,9,12-14H2,1-5H3,(H,36,45)(H,37,46)
InChIKeyAGYKXXWEWXVDFQ-UHFFFAOYSA-N
XLogP0.35
TPSA249.34 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.20
LogP ≤ 50.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 74080912) is [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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)OC1CC(=O)N(C2OC(CO)C(O)C(O)C2O)c2cc(cc(O)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C.
What is the InChIKey of [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 AGYKXXWEWXVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN3O14/c1-15-7-6-8-22(48-5)34(47)13-20(50-32(46)37-34)16(2)29-33(3,52-29)23(51-31(45)36-4)12-24(41)38(18-10-17(9-15)11-19(40)25(18)35)30-28(44)27(43)26(42)21(14-39)49-30/h6-8,10-11,16,20-23,26-30,39-40,42-44,47H,9,12-14H2,1-5H3,(H,36,45)(H,37,46).
What are the key properties of [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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?
[11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 756.20 g/mol, XLogP of 0.35, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 74080912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).