[(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate

C56H88ClNO22 — CID 118264878

IUPAC[(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate
SMILESCON=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@]4(C)OC(=O)O[C@H]4[C@H](C)O3)[C@@H](C)C(=O)C[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]3OC)C(C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C3(Cl)OC(=O)O[C@]3(C)C[C@@H]2C)[C@@H]1OC(C)=O
InChIInChI=1S/C56H88ClNO22/c1-25(2)19-40(62)74-44-29(6)37(27(4)24-68-50-48(66-17)47(65-16)45(33(10)71-50)72-35(12)59)21-39(61)30(7)43(75-41-23-54(14)49(34(11)70-41)77-52(63)78-54)31(8)42(26(3)22-55(15)56(57,32(44)9)80-53(64)79-55)76-51-46(73-36(13)60)38(58-67-18)20-28(5)69-51/h25-34,37,41-51H,19-24H2,1-18H3/t26-,27-,28+,29?,30-,31+,32+,33+,34-,37+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,54+,55+,56?/m0/s1
InChIKeyPLCFUCTWIWGTMP-CZFRYEGUSA-N
MW1162.76 g/mol
LogP7.59
Rot. Bonds16

About [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate

[(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate (PubChem CID 118264878) has the molecular formula C56H88ClNO22 and a molecular weight of 1162.76 g/mol. Its IUPAC name is [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate
PubChem CID118264878
Molecular FormulaC56H88ClNO22
Molecular Weight1162.76 g/mol
Exact Mass1161.55
IUPAC Name[(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate
SMILESCON=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@]4(C)OC(=O)O[C@H]4[C@H](C)O3)[C@@H](C)C(=O)C[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]3OC)C(C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C3(Cl)OC(=O)O[C@]3(C)C[C@@H]2C)[C@@H]1OC(C)=O
InChIInChI=1S/C56H88ClNO22/c1-25(2)19-40(62)74-44-29(6)37(27(4)24-68-50-48(66-17)47(65-16)45(33(10)71-50)72-35(12)59)21-39(61)30(7)43(75-41-23-54(14)49(34(11)70-41)77-52(63)78-54)31(8)42(26(3)22-55(15)56(57,32(44)9)80-53(64)79-55)76-51-46(73-36(13)60)38(58-67-18)20-28(5)69-51/h25-34,37,41-51H,19-24H2,1-18H3/t26-,27-,28+,29?,30-,31+,32+,33+,34-,37+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,54+,55+,56?/m0/s1
InChIKeyPLCFUCTWIWGTMP-CZFRYEGUSA-N
XLogP7.59
TPSA262.46 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.76
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate?
The IUPAC name of [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate (CID 118264878) is [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate.
What is the SMILES notation for [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate?
The canonical SMILES for [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate is CON=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@]4(C)OC(=O)O[C@H]4[C@H](C)O3)[C@@H](C)C(=O)C[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]3OC)C(C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C3(Cl)OC(=O)O[C@]3(C)C[C@@H]2C)[C@@H]1OC(C)=O.
What is the InChIKey of [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate?
The InChIKey is PLCFUCTWIWGTMP-CZFRYEGUSA-N. The full InChI is InChI=1S/C56H88ClNO22/c1-25(2)19-40(62)74-44-29(6)37(27(4)24-68-50-48(66-17)47(65-16)45(33(10)71-50)72-35(12)59)21-39(61)30(7)43(75-41-23-54(14)49(34(11)70-41)77-52(63)78-54)31(8)42(26(3)22-55(15)56(57,32(44)9)80-53(64)79-55)76-51-46(73-36(13)60)38(58-67-18)20-28(5)69-51/h25-34,37,41-51H,19-24H2,1-18H3/t26-,27-,28+,29?,30-,31+,32+,33+,34-,37+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,54+,55+,56?/m0/s1.
What are the key properties of [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate?
[(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate has a molecular weight of 1162.76 g/mol, XLogP of 7.59, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S,7R,10R,11S,12R,13S,14S,15aR)-11-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-7-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-13-[(2S,3R,6R)-3-acetyloxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3a-chloro-4,6,10,12,14,15a-hexamethyl-2,9-dioxo-5,6,7,8,10,11,12,13,14,15-decahydro-4H-cyclotetradeca[d][1,3]dioxol-5-yl] 3-methylbutanoate is sourced from PubChem (CID 118264878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).