[(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

C48H75NO17 — CID 11764529

About [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (PubChem CID 11764529) has the molecular formula C48H75NO17 and a molecular weight of 938.12 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
• PubChem CID: 11764529
• Molecular Formula: C48H75NO17
• Molecular Weight: 938.12 g/mol
• Exact Mass: 937.50
• IUPAC Name: [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C48H75NO17/c1-15-38-35(24-59-47-46(58-14)45(57-13)43(30(7)60-47)63-32(9)52)21-25(2)19-20-36(54)26(3)22-34(18-16-17-27(4)50)41(28(5)37(55)23-39(56)65-38)66-48-44(64-33(10)53)40(49(11)12)42(29(6)61-48)62-31(8)51/h16-17,19-21,26,28-30,34-35,37-38,40-48,55H,15,18,22-24H2,1-14H3/b17-16+,20-19+,25-21+/t26-,28+,29+,30-,34+,35-,37-,38-,40-,41-,42+,43-,44+,45-,46-,47-,48-/m1/s1
• InChIKey: OLYKMFGOXSSGKY-JWCAMWDMSA-N
• XLogP: 4.22
• TPSA: 218.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.12
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate (CID 11764529) is [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]1OC.

What is the InChIKey of [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

The InChIKey is OLYKMFGOXSSGKY-JWCAMWDMSA-N. The full InChI is InChI=1S/C48H75NO17/c1-15-38-35(24-59-47-46(58-14)45(57-13)43(30(7)60-47)63-32(9)52)21-25(2)19-20-36(54)26(3)22-34(18-16-17-27(4)50)41(28(5)37(55)23-39(56)65-38)66-48-44(64-33(10)53)40(49(11)12)42(29(6)61-48)62-31(8)51/h16-17,19-21,26,28-30,34-35,37-38,40-48,55H,15,18,22-24H2,1-14H3/b17-16+,20-19+,25-21+/t26-,28+,29+,30-,34+,35-,37-,38-,40-,41-,42+,43-,44+,45-,46-,47-,48-/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate?

[(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate has a molecular weight of 938.12 g/mol, XLogP of 4.22, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11764529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).