[(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate

C33H37BrO10 — CID 139122653

IUPAC[(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate
SMILESCC(=O)OC[C@@]1(OC(C)=O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@]2(OC(C)=O)OC(=O)C=C2[C@H]1[C@H](OC(=O)c1ccc(Br)cc1)C3
InChIInChI=1S/C33H37BrO10/c1-18(35)40-17-32(42-19(2)36)16-31-14-22(32)7-10-26(31)30(4)11-12-33(43-20(3)37)24(13-27(38)44-33)28(30)25(15-31)41-29(39)21-5-8-23(34)9-6-21/h5-6,8-9,13,22,25-26,28H,7,10-12,14-17H2,1-4H3/t22-,25-,26+,28+,30+,31-,32+,33-/m1/s1
InChIKeyIXRXBKXNHKNGBA-XLUDVMDNSA-N
MW673.55 g/mol
LogP5.21
Rot. Bonds6

About [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate

[(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate (PubChem CID 139122653) has the molecular formula C33H37BrO10 and a molecular weight of 673.55 g/mol. Its IUPAC name is [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate
PubChem CID139122653
Molecular FormulaC33H37BrO10
Molecular Weight673.55 g/mol
Exact Mass672.16
IUPAC Name[(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate
SMILESCC(=O)OC[C@@]1(OC(C)=O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@]2(OC(C)=O)OC(=O)C=C2[C@H]1[C@H](OC(=O)c1ccc(Br)cc1)C3
InChIInChI=1S/C33H37BrO10/c1-18(35)40-17-32(42-19(2)36)16-31-14-22(32)7-10-26(31)30(4)11-12-33(43-20(3)37)24(13-27(38)44-33)28(30)25(15-31)41-29(39)21-5-8-23(34)9-6-21/h5-6,8-9,13,22,25-26,28H,7,10-12,14-17H2,1-4H3/t22-,25-,26+,28+,30+,31-,32+,33-/m1/s1
InChIKeyIXRXBKXNHKNGBA-XLUDVMDNSA-N
XLogP5.21
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate with MolForge

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Related Compounds

[(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate
CID 102599769
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
CID 11501148
[(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate
CID 139118304
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
(2,6,6,8-tetramethyl-7-tricyclo[6.2.1.01,5]undecanyl) 4-bromobenzoate
CID 162932977
[(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate
CID 23239766
[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326812
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate
CID 10034057
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate?
The IUPAC name of [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate (CID 139122653) is [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate.
What is the SMILES notation for [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate?
The canonical SMILES for [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate is CC(=O)OC[C@@]1(OC(C)=O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@]2(OC(C)=O)OC(=O)C=C2[C@H]1[C@H](OC(=O)c1ccc(Br)cc1)C3.
What is the InChIKey of [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate?
The InChIKey is IXRXBKXNHKNGBA-XLUDVMDNSA-N. The full InChI is InChI=1S/C33H37BrO10/c1-18(35)40-17-32(42-19(2)36)16-31-14-22(32)7-10-26(31)30(4)11-12-33(43-20(3)37)24(13-27(38)44-33)28(30)25(15-31)41-29(39)21-5-8-23(34)9-6-21/h5-6,8-9,13,22,25-26,28H,7,10-12,14-17H2,1-4H3/t22-,25-,26+,28+,30+,31-,32+,33-/m1/s1.
What are the key properties of [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate?
[(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate has a molecular weight of 673.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate is sourced from PubChem (CID 139122653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).