[(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C49H70Br2O12 — CID 53242261

About [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 53242261) has the molecular formula C49H70Br2O12 and a molecular weight of 1010.89 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 53242261
• Molecular Formula: C49H70Br2O12
• Molecular Weight: 1010.89 g/mol
• Exact Mass: 1008.32
• IUPAC Name: [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CCC(C)[C@H]1OC2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OC(=O)C4C(C=C(Br)Br)C4(C)C)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C49H70Br2O12/c1-11-25(2)42-28(5)17-18-48(63-42)23-33-20-32(62-48)16-15-27(4)41(26(3)13-12-14-31-24-57-44-40(52)29(6)19-35(45(53)59-33)49(31,44)55)60-38-22-36(56-10)43(30(7)58-38)61-46(54)39-34(21-37(50)51)47(39,8)9/h12-15,19,21,25-26,28,30,32-36,38-44,52,55H,11,16-18,20,22-24H2,1-10H3/b13-12+,27-15+,31-14+/t25?,26-,28-,30-,32+,33-,34?,35-,36-,38-,39?,40+,41-,42+,43-,44+,48?,49+/m0/s1
• InChIKey: ZSKHVNYZUCOULJ-QWNDIJTFSA-N
• XLogP: 8.52
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.89
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 53242261) is [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CCC(C)[C@H]1OC2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OC(=O)C4C(C=C(Br)Br)C4(C)C)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.

What is the InChIKey of [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is ZSKHVNYZUCOULJ-QWNDIJTFSA-N. The full InChI is InChI=1S/C49H70Br2O12/c1-11-25(2)42-28(5)17-18-48(63-42)23-33-20-32(62-48)16-15-27(4)41(26(3)13-12-14-31-24-57-44-40(52)29(6)19-35(45(53)59-33)49(31,44)55)60-38-22-36(56-10)43(30(7)58-38)61-46(54)39-34(21-37(50)51)47(39,8)9/h12-15,19,21,25-26,28,30,32-36,38-44,52,55H,11,16-18,20,22-24H2,1-10H3/b13-12+,27-15+,31-14+/t25?,26-,28-,30-,32+,33-,34?,35-,36-,38-,39?,40+,41-,42+,43-,44+,48?,49+/m0/s1.

What are the key properties of [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

[(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 1010.89 g/mol, XLogP of 8.52, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-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]oxy-4-methoxy-2-methyloxan-3-yl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 53242261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).