[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate

C73H78F2O16 — CID 10011641

IUPAC[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate
SMILESCOc1c(C(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)cc2ccccc2c1Cc1c(OC)c(C(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)cc2ccccc12
InChIInChI=1S/C73H78F2O16/c1-64(2)88-58-32-52-50-21-19-40-29-42(76)23-25-66(40,5)70(50,74)54(78)34-68(52,7)72(58,90-64)56(80)36-86-62(82)48-27-38-15-11-13-17-44(38)46(60(48)84-9)31-47-45-18-14-12-16-39(45)28-49(61(47)85-10)63(83)87-37-57(81)73-59(89-65(3,4)91-73)33-53-51-22-20-41-30-43(77)24-26-67(41,6)71(51,75)55(79)35-69(53,73)8/h11-18,23-30,50-55,58-59,78-79H,19-22,31-37H2,1-10H3/t50-,51-,52-,53-,54-,55-,58+,59+,66-,67-,68-,69-,70-,71-,72+,73+/m0/s1
InChIKeyBVCDTHYWRLBGTG-YIVOTWLUSA-N
MW1249.41 g/mol
LogP10.79
Rot. Bonds12

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate (PubChem CID 10011641) has the molecular formula C73H78F2O16 and a molecular weight of 1249.41 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate
PubChem CID10011641
Molecular FormulaC73H78F2O16
Molecular Weight1249.41 g/mol
Exact Mass1248.53
IUPAC Name[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate
SMILESCOc1c(C(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)cc2ccccc2c1Cc1c(OC)c(C(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)cc2ccccc12
InChIInChI=1S/C73H78F2O16/c1-64(2)88-58-32-52-50-21-19-40-29-42(76)23-25-66(40,5)70(50,74)54(78)34-68(52,7)72(58,90-64)56(80)36-86-62(82)48-27-38-15-11-13-17-44(38)46(60(48)84-9)31-47-45-18-14-12-16-39(45)28-49(61(47)85-10)63(83)87-37-57(81)73-59(89-65(3,4)91-73)33-53-51-22-20-41-30-43(77)24-26-67(41,6)71(51,75)55(79)35-69(53,73)8/h11-18,23-30,50-55,58-59,78-79H,19-22,31-37H2,1-10H3/t50-,51-,52-,53-,54-,55-,58+,59+,66-,67-,68-,69-,70-,71-,72+,73+/m0/s1
InChIKeyBVCDTHYWRLBGTG-YIVOTWLUSA-N
XLogP10.79
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.41
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate (CID 10011641) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate is COc1c(C(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)cc2ccccc2c1Cc1c(OC)c(C(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)cc2ccccc12.
What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate?
The InChIKey is BVCDTHYWRLBGTG-YIVOTWLUSA-N. The full InChI is InChI=1S/C73H78F2O16/c1-64(2)88-58-32-52-50-21-19-40-29-42(76)23-25-66(40,5)70(50,74)54(78)34-68(52,7)72(58,90-64)56(80)36-86-62(82)48-27-38-15-11-13-17-44(38)46(60(48)84-9)31-47-45-18-14-12-16-39(45)28-49(61(47)85-10)63(83)87-37-57(81)73-59(89-65(3,4)91-73)33-53-51-22-20-41-30-43(77)24-26-67(41,6)71(51,75)55(79)35-69(53,73)8/h11-18,23-30,50-55,58-59,78-79H,19-22,31-37H2,1-10H3/t50-,51-,52-,53-,54-,55-,58+,59+,66-,67-,68-,69-,70-,71-,72+,73+/m0/s1.
What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate?
[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate has a molecular weight of 1249.41 g/mol, XLogP of 10.79, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-2-methoxynaphthalen-1-yl]methyl]-3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 10011641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).