[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate

C48H56Br2O10 — CID 171992540

IUPAC[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate
SMILESCC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(=O)c3cccc(Br)c3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5cccc(Br)c5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C48H56Br2O10/c1-7-27(2)41-30(5)19-20-47(60-41)25-38-24-37(59-47)18-17-29(4)40(57-44(51)32-12-9-15-35(49)22-32)28(3)11-8-14-34-26-55-43-42(58-45(52)33-13-10-16-36(50)23-33)31(6)21-39(46(53)56-38)48(34,43)54/h8-17,21-23,27-28,30,37-43,54H,7,18-20,24-26H2,1-6H3/b11-8+,29-17+,34-14+/t27-,28-,30-,37+,38-,39-,40-,41+,42+,43+,47+,48+/m0/s1
InChIKeyNLWKTFIMNNTDEV-QECWWESBSA-N
MW952.77 g/mol
LogP9.79
Rot. Bonds6

About [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate

[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate (PubChem CID 171992540) has the molecular formula C48H56Br2O10 and a molecular weight of 952.77 g/mol. Its IUPAC name is [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate
PubChem CID171992540
Molecular FormulaC48H56Br2O10
Molecular Weight952.77 g/mol
Exact Mass950.22
IUPAC Name[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate
SMILESCC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(=O)c3cccc(Br)c3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5cccc(Br)c5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C48H56Br2O10/c1-7-27(2)41-30(5)19-20-47(60-41)25-38-24-37(59-47)18-17-29(4)40(57-44(51)32-12-9-15-35(49)22-32)28(3)11-8-14-34-26-55-43-42(58-45(52)33-13-10-16-36(50)23-33)31(6)21-39(46(53)56-38)48(34,43)54/h8-17,21-23,27-28,30,37-43,54H,7,18-20,24-26H2,1-6H3/b11-8+,29-17+,34-14+/t27-,28-,30-,37+,38-,39-,40-,41+,42+,43+,47+,48+/m0/s1
InChIKeyNLWKTFIMNNTDEV-QECWWESBSA-N
XLogP9.79
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.77
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate?
The IUPAC name of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate (CID 171992540) is [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate.
What is the SMILES notation for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate?
The canonical SMILES for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate is CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(=O)c3cccc(Br)c3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5cccc(Br)c5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate?
The InChIKey is NLWKTFIMNNTDEV-QECWWESBSA-N. The full InChI is InChI=1S/C48H56Br2O10/c1-7-27(2)41-30(5)19-20-47(60-41)25-38-24-37(59-47)18-17-29(4)40(57-44(51)32-12-9-15-35(49)22-32)28(3)11-8-14-34-26-55-43-42(58-45(52)33-13-10-16-36(50)23-33)31(6)21-39(46(53)56-38)48(34,43)54/h8-17,21-23,27-28,30,37-43,54H,7,18-20,24-26H2,1-6H3/b11-8+,29-17+,34-14+/t27-,28-,30-,37+,38-,39-,40-,41+,42+,43+,47+,48+/m0/s1.
What are the key properties of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate?
[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate has a molecular weight of 952.77 g/mol, XLogP of 9.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21-(3-bromobenzoyl)oxy-6'-[(2S)-butan-2-yl]-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] 3-bromobenzoate is sourced from PubChem (CID 171992540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).