4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate

C48H80N2O18 — CID 167531335

About 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 167531335) has the molecular formula C48H80N2O18 and a molecular weight of 973.16 g/mol. Its IUPAC name is 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate
• PubChem CID: 167531335
• Molecular Formula: C48H80N2O18
• Molecular Weight: 973.16 g/mol
• Exact Mass: 972.54
• IUPAC Name: 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)/C=C/C(=O)OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)/C=C/C(=O)OC)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C48H80N2O18/c1-17-33-48(10,58)41(55)30(6)50(13)25-26(2)23-46(8,57)42(68-45-40(32(49(11)12)22-27(3)62-45)65-36(53)20-18-34(51)59-14)28(4)39(29(5)44(56)64-33)67-38-24-47(9,61-16)43(31(7)63-38)66-37(54)21-19-35(52)60-15/h18-21,26-33,38-43,45,55,57-58H,17,22-25H2,1-16H3/b20-18+,21-19+/t26-,27-,28+,29-,30-,31+,32+,33-,38+,39+,40-,41-,42-,43+,45+,46-,47-,48-/m1/s1
• InChIKey: SXXCDYBFHORDLY-XYLZNXMBSA-N
• XLogP: 2.46
• TPSA: 244.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.16
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate?

The IUPAC name of 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 167531335) is 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate.

What is the SMILES notation for 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate?

The canonical SMILES for 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)/C=C/C(=O)OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)/C=C/C(=O)OC)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate?

The InChIKey is SXXCDYBFHORDLY-XYLZNXMBSA-N. The full InChI is InChI=1S/C48H80N2O18/c1-17-33-48(10,58)41(55)30(6)50(13)25-26(2)23-46(8,57)42(68-45-40(32(49(11)12)22-27(3)62-45)65-36(53)20-18-34(51)59-14)28(4)39(29(5)44(56)64-33)67-38-24-47(9,61-16)43(31(7)63-38)66-37(54)21-19-35(52)60-15/h18-21,26-33,38-43,45,55,57-58H,17,22-25H2,1-16H3/b20-18+,21-19+/t26-,27-,28+,29-,30-,31+,32+,33-,38+,39+,40-,41-,42-,43+,45+,46-,47-,48-/m1/s1.

What are the key properties of 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate?

4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 973.16 g/mol, XLogP of 2.46, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-4-methoxy-5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 167531335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).