[(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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate

C51H84O18 — CID 118260791

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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 118260791) has the molecular formula C51H84O18 and a molecular weight of 985.21 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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
• PubChem CID: 118260791
• Molecular Formula: C51H84O18
• Molecular Weight: 985.21 g/mol
• Exact Mass: 984.57
• 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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
• SMILES: 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](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O
• InChI: InChI=1S/C51H84O18/c1-23(2)17-35(52)65-42-29(8)41(26(5)22-61-49-45(60-16)44(59-15)39(55)33(12)64-49)67-47(57)31(10)43(66-37-21-51(14)34(32(11)63-37)19-36(53)69-51)28(7)40(25(4)20-50(13,58)46(56)30(42)9)68-48-38(54)24(3)18-27(6)62-48/h23,25-34,37-45,48-49,54-55,58H,3,17-22H2,1-2,4-16H3/t25-,26-,27+,28+,29-,30+,31+,32-,33+,34-,37-,38+,39+,40-,41+,42+,43-,44+,45+,48-,49+,50-,51+/m0/s1
• InChIKey: NXUKRRCESUWTSR-JIQVBMEKSA-N
• XLogP: 4.83
• TPSA: 230.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.21
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 118260791) 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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-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](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O.

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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?

The InChIKey is NXUKRRCESUWTSR-JIQVBMEKSA-N. The full InChI is InChI=1S/C51H84O18/c1-23(2)17-35(52)65-42-29(8)41(26(5)22-61-49-45(60-16)44(59-15)39(55)33(12)64-49)67-47(57)31(10)43(66-37-21-51(14)34(32(11)63-37)19-36(53)69-51)28(7)40(25(4)20-50(13,58)46(56)30(42)9)68-48-38(54)24(3)18-27(6)62-48/h23,25-34,37-45,48-49,54-55,58H,3,17-22H2,1-2,4-16H3/t25-,26-,27+,28+,29-,30+,31+,32-,33+,34-,37-,38+,39+,40-,41+,42+,43-,44+,45+,48-,49+,50-,51+/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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 985.21 g/mol, XLogP of 4.83, 13 rotatable bonds, 3 hydrogen bond donors, and 18 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]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 118260791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).