[(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] 4-fluorobenzoate

C48H65FO12 — CID 53242488

IUPAC[(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] 4-fluorobenzoate
SMILESCCC(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)c4ccc(F)cc4)[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
InChIInChI=1S/C48H65FO12/c1-9-26(2)42-29(5)19-20-47(61-42)24-36-22-35(60-47)18-13-28(4)41(58-39-23-38(54-8)43(31(7)56-39)59-45(51)32-14-16-34(49)17-15-32)27(3)11-10-12-33-25-55-44-40(50)30(6)21-37(46(52)57-36)48(33,44)53/h10-17,21,26-27,29,31,35-44,50,53H,9,18-20,22-25H2,1-8H3/b11-10+,28-13+,33-12+/t26?,27-,29-,31-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,47?,48+/m0/s1
InChIKeyUDCIRLOQIPLXMG-WSHAJKRSSA-N
MW853.03 g/mol
LogP7.07
Rot. Bonds7

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] 4-fluorobenzoate

[(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] 4-fluorobenzoate (PubChem CID 53242488) has the molecular formula C48H65FO12 and a molecular weight of 853.03 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] 4-fluorobenzoate.

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] 4-fluorobenzoate
PubChem CID53242488
Molecular FormulaC48H65FO12
Molecular Weight853.03 g/mol
Exact Mass852.45
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] 4-fluorobenzoate
SMILESCCC(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)c4ccc(F)cc4)[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
InChIInChI=1S/C48H65FO12/c1-9-26(2)42-29(5)19-20-47(61-42)24-36-22-35(60-47)18-13-28(4)41(58-39-23-38(54-8)43(31(7)56-39)59-45(51)32-14-16-34(49)17-15-32)27(3)11-10-12-33-25-55-44-40(50)30(6)21-37(46(52)57-36)48(33,44)53/h10-17,21,26-27,29,31,35-44,50,53H,9,18-20,22-25H2,1-8H3/b11-10+,28-13+,33-12+/t26?,27-,29-,31-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,47?,48+/m0/s1
InChIKeyUDCIRLOQIPLXMG-WSHAJKRSSA-N
XLogP7.07
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.03
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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] 4-fluorobenzoate with MolForge

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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] 4-fluorobenzoate?
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] 4-fluorobenzoate (CID 53242488) 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] 4-fluorobenzoate.
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] 4-fluorobenzoate?
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] 4-fluorobenzoate 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)c4ccc(F)cc4)[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] 4-fluorobenzoate?
The InChIKey is UDCIRLOQIPLXMG-WSHAJKRSSA-N. The full InChI is InChI=1S/C48H65FO12/c1-9-26(2)42-29(5)19-20-47(61-42)24-36-22-35(60-47)18-13-28(4)41(58-39-23-38(54-8)43(31(7)56-39)59-45(51)32-14-16-34(49)17-15-32)27(3)11-10-12-33-25-55-44-40(50)30(6)21-37(46(52)57-36)48(33,44)53/h10-17,21,26-27,29,31,35-44,50,53H,9,18-20,22-25H2,1-8H3/b11-10+,28-13+,33-12+/t26?,27-,29-,31-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,47?,48+/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] 4-fluorobenzoate?
[(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] 4-fluorobenzoate has a molecular weight of 853.03 g/mol, XLogP of 7.07, 7 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] 4-fluorobenzoate is sourced from PubChem (CID 53242488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).