[(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

C21H29NO8 — CID 177438189

IUPAC[(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
SMILESCC(=O)O[C@]1(C)C(=O)OC/C2=C/CN(C)CC[C@@H](OC(=O)/C(C(C)O)=C\[C@@H]1C)C2=O
InChIInChI=1S/C21H29NO8/c1-12-10-16(13(2)23)19(26)29-17-7-9-22(5)8-6-15(18(17)25)11-28-20(27)21(12,4)30-14(3)24/h6,10,12-13,17,23H,7-9,11H2,1-5H3/b15-6-,16-10-/t12-,13?,17+,21-/m0/s1
InChIKeyBQKWXYCVRJKXIH-ZPNBGTDGSA-N
MW423.46 g/mol
LogP0.55
Rot. Bonds2

About [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

[(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate (PubChem CID 177438189) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate.

Molecular Properties

Compound Name[(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
PubChem CID177438189
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name[(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
SMILESCC(=O)O[C@]1(C)C(=O)OC/C2=C/CN(C)CC[C@@H](OC(=O)/C(C(C)O)=C\[C@@H]1C)C2=O
InChIInChI=1S/C21H29NO8/c1-12-10-16(13(2)23)19(26)29-17-7-9-22(5)8-6-15(18(17)25)11-28-20(27)21(12,4)30-14(3)24/h6,10,12-13,17,23H,7-9,11H2,1-5H3/b15-6-,16-10-/t12-,13?,17+,21-/m0/s1
InChIKeyBQKWXYCVRJKXIH-ZPNBGTDGSA-N
XLogP0.55
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate with MolForge

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Related Compounds

[(1S,4Z,6S,7R,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
CID 91746716
[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
CID 6440207
[(1R,3'S,4S,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
CID 122362136
[(2E)-2-[(1R,6S,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate
CID 134714983
[(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate
CID 171140874
(1R,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CID 23305288
(1R,4E,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CID 6442572
(1R,4E,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CID 6442498
[(1R,4S,5R,6R,7R)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
CID 162872242
(1R,3'R,6R)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
CID 163014752
(11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
CID 5358779
(1R,4S,6R,7R,10E)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,13-trimethyl-2,9-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,16-dione
CID 91750127

Frequently Asked Questions

What is the IUPAC name of [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate?
The IUPAC name of [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate (CID 177438189) is [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate.
What is the SMILES notation for [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate?
The canonical SMILES for [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate is CC(=O)O[C@]1(C)C(=O)OC/C2=C/CN(C)CC[C@@H](OC(=O)/C(C(C)O)=C\[C@@H]1C)C2=O.
What is the InChIKey of [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate?
The InChIKey is BQKWXYCVRJKXIH-ZPNBGTDGSA-N. The full InChI is InChI=1S/C21H29NO8/c1-12-10-16(13(2)23)19(26)29-17-7-9-22(5)8-6-15(18(17)25)11-28-20(27)21(12,4)30-14(3)24/h6,10,12-13,17,23H,7-9,11H2,1-5H3/b15-6-,16-10-/t12-,13?,17+,21-/m0/s1.
What are the key properties of [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate?
[(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate has a molecular weight of 423.46 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate is sourced from PubChem (CID 177438189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).