[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

C52H88O20 — CID 162949148

About [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (PubChem CID 162949148) has the molecular formula C52H88O20 and a molecular weight of 1033.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
• PubChem CID: 162949148
• Molecular Formula: C52H88O20
• Molecular Weight: 1033.26 g/mol
• Exact Mass: 1032.59
• IUPAC Name: [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
• SMILES: COC1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(OC)C(OC(C)=O)C(C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)C(C)OC3CC(C)(OC)C(OC(C)=O)C(C)O3)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)C1O
• InChI: InChI=1S/C52H88O20/c1-24-21-50(14,59)45(57)29(6)43(67-34(11)53)28(5)42(26(3)31(8)64-38-22-51(15,61-18)46(32(9)65-38)68-35(12)54)71-48(58)30(7)44(27(4)41(24)72-49-40(56)37(60-17)20-25(2)63-49)70-39-23-52(16,62-19)47(33(10)66-39)69-36(13)55/h24-33,37-44,46-47,49,56,59H,20-23H2,1-19H3/t24-,25?,26-,27+,28-,29+,30+,31?,32?,33?,37?,38?,39?,40?,41-,42+,43-,44-,46?,47?,49?,50-,51?,52?/m0/s1
• InChIKey: NVGSKLIIKJETOE-GITDMRFQSA-N
• XLogP: 5.00
• TPSA: 245.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.26
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (CID 162949148) is [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is COC1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(OC)C(OC(C)=O)C(C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)C(C)OC3CC(C)(OC)C(OC(C)=O)C(C)O3)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)C1O.

What is the InChIKey of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?

The InChIKey is NVGSKLIIKJETOE-GITDMRFQSA-N. The full InChI is InChI=1S/C52H88O20/c1-24-21-50(14,59)45(57)29(6)43(67-34(11)53)28(5)42(26(3)31(8)64-38-22-51(15,61-18)46(32(9)65-38)68-35(12)54)71-48(58)30(7)44(27(4)41(24)72-49-40(56)37(60-17)20-25(2)63-49)70-39-23-52(16,62-19)47(33(10)66-39)69-36(13)55/h24-33,37-44,46-47,49,56,59H,20-23H2,1-19H3/t24-,25?,26-,27+,28-,29+,30+,31?,32?,33?,37?,38?,39?,40?,41-,42+,43-,44-,46?,47?,49?,50-,51?,52?/m0/s1.

What are the key properties of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?

[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate has a molecular weight of 1033.26 g/mol, XLogP of 5.00, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-3-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxybutan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is sourced from PubChem (CID 162949148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).