[(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate

C29H29N3O12 — CID 11227533

IUPAC[(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@]3(OC(=O)c4ccccc4)O[C@H]([C@@H]4[C@@H](O)N=C(N)N[C@]41[C@@H]3O)[C@]2(COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C29H29N3O12/c1-14(33)40-21-20-27(41-15(2)34,13-39-23(36)16-9-5-3-6-10-16)19-18-22(35)31-26(30)32-28(18,21)25(38)29(42-19,43-20)44-24(37)17-11-7-4-8-12-17/h3-12,18-22,25,35,38H,13H2,1-2H3,(H3,30,31,32)/t18-,19-,20+,21-,22-,25+,27+,28-,29+/m1/s1
InChIKeyYFEAPBRBFWLMRI-VIEJMNBGSA-N
MW611.56 g/mol
LogP-0.65
Rot. Bonds7

About [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate

[(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate (PubChem CID 11227533) has the molecular formula C29H29N3O12 and a molecular weight of 611.56 g/mol. Its IUPAC name is [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate
PubChem CID11227533
Molecular FormulaC29H29N3O12
Molecular Weight611.56 g/mol
Exact Mass611.18
IUPAC Name[(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@]3(OC(=O)c4ccccc4)O[C@H]([C@@H]4[C@@H](O)N=C(N)N[C@]41[C@@H]3O)[C@]2(COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C29H29N3O12/c1-14(33)40-21-20-27(41-15(2)34,13-39-23(36)16-9-5-3-6-10-16)19-18-22(35)31-26(30)32-28(18,21)25(38)29(42-19,43-20)44-24(37)17-11-7-4-8-12-17/h3-12,18-22,25,35,38H,13H2,1-2H3,(H3,30,31,32)/t18-,19-,20+,21-,22-,25+,27+,28-,29+/m1/s1
InChIKeyYFEAPBRBFWLMRI-VIEJMNBGSA-N
XLogP-0.65
TPSA214.53 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.56
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate with MolForge

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Related Compounds

[(1R,3S,5S,6S,7R,8R,9S,10S)-6,9,10-triacetyloxy-3-benzoyloxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxatricyclo[3.3.1.13,7]decan-9-yl]methyl benzoate
CID 11297274
[(1R,2R,4R,5S,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
CID 5317437
[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 11732289
[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate
CID 11823358
(1S,5S,6S,7S,9R,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
CID 177391273
(1R,9S,12S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
CID 45073455
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126553862
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 174023981
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate?
The IUPAC name of [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate (CID 11227533) is [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate.
What is the SMILES notation for [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate?
The canonical SMILES for [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate is CC(=O)O[C@@H]1[C@@H]2O[C@@]3(OC(=O)c4ccccc4)O[C@H]([C@@H]4[C@@H](O)N=C(N)N[C@]41[C@@H]3O)[C@]2(COC(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate?
The InChIKey is YFEAPBRBFWLMRI-VIEJMNBGSA-N. The full InChI is InChI=1S/C29H29N3O12/c1-14(33)40-21-20-27(41-15(2)34,13-39-23(36)16-9-5-3-6-10-16)19-18-22(35)31-26(30)32-28(18,21)25(38)29(42-19,43-20)44-24(37)17-11-7-4-8-12-17/h3-12,18-22,25,35,38H,13H2,1-2H3,(H3,30,31,32)/t18-,19-,20+,21-,22-,25+,27+,28-,29+/m1/s1.
What are the key properties of [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate?
[(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate has a molecular weight of 611.56 g/mol, XLogP of -0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R,7R,9S,11S,12S,13S,14S)-12,14-diacetyloxy-3-amino-9-benzoyloxy-5,13-dihydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl]methyl benzoate is sourced from PubChem (CID 11227533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).