[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate

C55H88O20 — CID 118260792

IUPAC[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESC=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)C[C@H]4[C@H](C)O3)[C@@H](C)C(=O)O[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)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1OC(C)=O
InChIInChI=1S/C55H88O20/c1-25(2)19-39(58)71-45-31(8)43(28(5)24-65-52-49(64-18)48(63-17)47(35(12)68-52)70-37(14)57)73-51(61)33(10)46(72-41-23-55(16)38(34(11)67-41)21-40(59)75-55)30(7)42(27(4)22-54(15,62)50(60)32(45)9)74-53-44(69-36(13)56)26(3)20-29(6)66-53/h25,27-35,38,41-49,52-53,62H,3,19-24H2,1-2,4-18H3/t27-,28-,29+,30+,31?,32+,33+,34-,35+,38-,41-,42-,43+,44+,45+,46-,47+,48+,49+,52+,53-,54-,55+/m0/s1
InChIKeyDMFZPVKCNPVUSD-JXPJIOJLSA-N
MW1069.29 g/mol
LogP5.97
Rot. Bonds15

About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 118260792) has the molecular formula C55H88O20 and a molecular weight of 1069.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
PubChem CID118260792
Molecular FormulaC55H88O20
Molecular Weight1069.29 g/mol
Exact Mass1068.59
IUPAC Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESC=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)C[C@H]4[C@H](C)O3)[C@@H](C)C(=O)O[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)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1OC(C)=O
InChIInChI=1S/C55H88O20/c1-25(2)19-39(58)71-45-31(8)43(28(5)24-65-52-49(64-18)48(63-17)47(35(12)68-52)70-37(14)57)73-51(61)33(10)46(72-41-23-55(16)38(34(11)67-41)21-40(59)75-55)30(7)42(27(4)22-54(15,62)50(60)32(45)9)74-53-44(69-36(13)56)26(3)20-29(6)66-53/h25,27-35,38,41-49,52-53,62H,3,19-24H2,1-2,4-18H3/t27-,28-,29+,30+,31?,32+,33+,34-,35+,38-,41-,42-,43+,44+,45+,46-,47+,48+,49+,52+,53-,54-,55+/m0/s1
InChIKeyDMFZPVKCNPVUSD-JXPJIOJLSA-N
XLogP5.97
TPSA242.64 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.29
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 118260792) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is C=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)C[C@H]4[C@H](C)O3)[C@@H](C)C(=O)O[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)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The InChIKey is DMFZPVKCNPVUSD-JXPJIOJLSA-N. The full InChI is InChI=1S/C55H88O20/c1-25(2)19-39(58)71-45-31(8)43(28(5)24-65-52-49(64-18)48(63-17)47(35(12)68-52)70-37(14)57)73-51(61)33(10)46(72-41-23-55(16)38(34(11)67-41)21-40(59)75-55)30(7)42(27(4)22-54(15,62)50(60)32(45)9)74-53-44(69-36(13)56)26(3)20-29(6)66-53/h25,27-35,38,41-49,52-53,62H,3,19-24H2,1-2,4-18H3/t27-,28-,29+,30+,31?,32+,33+,34-,35+,38-,41-,42-,43+,44+,45+,46-,47+,48+,49+,52+,53-,54-,55+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 1069.29 g/mol, XLogP of 5.97, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(3aS,4S,6S,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-7-hydroxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 118260792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).