(1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride

C24H29Br2ClO4 — CID 98489995

IUPAC(1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride
SMILESCC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)Cl)[C@@H]2C[C@@H]1[C@@]1(Br)C(=O)OC(=O)[C@]31Br
InChIInChI=1S/C24H29Br2ClO4/c1-12(2)13-11-22-9-6-15-20(3,7-5-8-21(15,4)17(27)28)16(22)10-14(13)23(25)18(29)31-19(30)24(22,23)26/h11-12,14-16H,5-10H2,1-4H3/t14-,15-,16-,20-,21+,22-,23+,24-/m0/s1
InChIKeyBDCGTXWFWOHPRU-QSGUDKAXSA-N
MW576.75 g/mol
LogP5.93
Rot. Bonds2

About (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride

(1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride (PubChem CID 98489995) has the molecular formula C24H29Br2ClO4 and a molecular weight of 576.75 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride
PubChem CID98489995
Molecular FormulaC24H29Br2ClO4
Molecular Weight576.75 g/mol
Exact Mass574.01
IUPAC Name(1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride
SMILESCC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)Cl)[C@@H]2C[C@@H]1[C@@]1(Br)C(=O)OC(=O)[C@]31Br
InChIInChI=1S/C24H29Br2ClO4/c1-12(2)13-11-22-9-6-15-20(3,7-5-8-21(15,4)17(27)28)16(22)10-14(13)23(25)18(29)31-19(30)24(22,23)26/h11-12,14-16H,5-10H2,1-4H3/t14-,15-,16-,20-,21+,22-,23+,24-/m0/s1
InChIKeyBDCGTXWFWOHPRU-QSGUDKAXSA-N
XLogP5.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride with MolForge

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Related Compounds

(1S,4S,5R,9R,10S,12R,13R,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98121905
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657299
(1S,4S,5R,9R,10S,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 95370869
(1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione
CID 101114883
(1S,4R,5R,9R,10S,12S,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid
CID 98657022
(1R,4R,5R,9R,10S,12R,15S,16S)-15,16-dicyano-5,9-dimethyl-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylic acid
CID 98572575
13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 90132731
ethenyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
CID 102249085
2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
CID 102304664
dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
CID 122190712
5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
CID 3301724
methyl (1S,4S,5R,9R,10S,12S,13R,18S)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate
CID 100882342

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride?
The IUPAC name of (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride (CID 98489995) is (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride.
What is the SMILES notation for (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride?
The canonical SMILES for (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride is CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)Cl)[C@@H]2C[C@@H]1[C@@]1(Br)C(=O)OC(=O)[C@]31Br.
What is the InChIKey of (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride?
The InChIKey is BDCGTXWFWOHPRU-QSGUDKAXSA-N. The full InChI is InChI=1S/C24H29Br2ClO4/c1-12(2)13-11-22-9-6-15-20(3,7-5-8-21(15,4)17(27)28)16(22)10-14(13)23(25)18(29)31-19(30)24(22,23)26/h11-12,14-16H,5-10H2,1-4H3/t14-,15-,16-,20-,21+,22-,23+,24-/m0/s1.
What are the key properties of (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride?
(1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride has a molecular weight of 576.75 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride is sourced from PubChem (CID 98489995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).