[(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate

C21H21NO6 — CID 138981648

IUPAC[(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate
SMILESCO[C@]12O[C@H](C)[C@H]3[C@@]4(C)O[C@H]4c4onc(c4[C@]31C)-c1c(OC(C)=O)cccc12
InChIInChI=1S/C21H21NO6/c1-9-17-19(3)14-15(22-28-16(14)18-20(17,4)27-18)13-11(21(19,24-5)26-9)7-6-8-12(13)25-10(2)23/h6-9,17-18H,1-5H3/t9-,17-,18+,19-,20-,21-/m1/s1
InChIKeyKRCQSJAMVFUTIA-PUXNQZKPSA-N
MW383.40 g/mol
LogP3.22
Rot. Bonds2

About [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate

[(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate (PubChem CID 138981648) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate.

Molecular Properties

Compound Name[(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate
PubChem CID138981648
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate
SMILESCO[C@]12O[C@H](C)[C@H]3[C@@]4(C)O[C@H]4c4onc(c4[C@]31C)-c1c(OC(C)=O)cccc12
InChIInChI=1S/C21H21NO6/c1-9-17-19(3)14-15(22-28-16(14)18-20(17,4)27-18)13-11(21(19,24-5)26-9)7-6-8-12(13)25-10(2)23/h6-9,17-18H,1-5H3/t9-,17-,18+,19-,20-,21-/m1/s1
InChIKeyKRCQSJAMVFUTIA-PUXNQZKPSA-N
XLogP3.22
TPSA83.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate?
The IUPAC name of [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate (CID 138981648) is [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate.
What is the SMILES notation for [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate?
The canonical SMILES for [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate is CO[C@]12O[C@H](C)[C@H]3[C@@]4(C)O[C@H]4c4onc(c4[C@]31C)-c1c(OC(C)=O)cccc12.
What is the InChIKey of [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate?
The InChIKey is KRCQSJAMVFUTIA-PUXNQZKPSA-N. The full InChI is InChI=1S/C21H21NO6/c1-9-17-19(3)14-15(22-28-16(14)18-20(17,4)27-18)13-11(21(19,24-5)26-9)7-6-8-12(13)25-10(2)23/h6-9,17-18H,1-5H3/t9-,17-,18+,19-,20-,21-/m1/s1.
What are the key properties of [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate?
[(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate has a molecular weight of 383.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,12R,14R,15S,16R,18S)-1-methoxy-14,16,18-trimethyl-10,13,17-trioxa-9-azahexacyclo[9.6.2.02,7.08,19.012,14.015,18]nonadeca-2(7),3,5,8,11(19)-pentaen-6-yl] acetate is sourced from PubChem (CID 138981648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).