1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid

C114H182N6O32 — CID 157409411

About 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid

1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 157409411) has the molecular formula C114H182N6O32 and a molecular weight of 2148.72 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 157409411
• Molecular Formula: C114H182N6O32
• Molecular Weight: 2148.72 g/mol
• Exact Mass: 2147.28
• IUPAC Name: 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OCCOC=CCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OCCOCC=Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H](O)[C@]1(C)O
• InChI: InChI=1S/2C57H91N3O16/c2*1-15-44-57(10,68)49(63)36(6)59(13)29-32(2)27-55(8,67)50(76-54-47(62)43(58(11)12)25-33(3)72-54)34(4)48(35(5)53(66)74-44)75-45-28-56(9,69-14)51(37(7)73-45)71-24-23-70-22-16-17-38-20-21-42-40(26-38)46(61)41(52(64)65)31-60(42)30-39-18-19-39/h16,20-22,26,31-37,39,43-45,47-51,54,62-63,67-68H,15,17-19,23-25,27-30H2,1-14H3,(H,64,65);16-17,20-21,26,31-37,39,43-45,47-51,54,62-63,67-68H,15,18-19,22-25,27-30H2,1-14H3,(H,64,65)/t2*32-,33-,34+,35-,36-,37+,43+,44-,45?,47-,48+,49+,50-,51+,54+,55-,56-,57-/m11/s1
• InChIKey: BOCHALFPMRRKAR-QNUOKPRISA-N
• XLogP: 10.20
• TPSA: 475.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2148.72
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid (CID 157409411) is 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OCCOC=CCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OCCOCC=Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H](O)[C@]1(C)O.

What is the InChIKey of 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BOCHALFPMRRKAR-QNUOKPRISA-N. The full InChI is InChI=1S/2C57H91N3O16/c2*1-15-44-57(10,68)49(63)36(6)59(13)29-32(2)27-55(8,67)50(76-54-47(62)43(58(11)12)25-33(3)72-54)34(4)48(35(5)53(66)74-44)75-45-28-56(9,69-14)51(37(7)73-45)71-24-23-70-22-16-17-38-20-21-42-40(26-38)46(61)41(52(64)65)31-60(42)30-39-18-19-39/h16,20-22,26,31-37,39,43-45,47-51,54,62-63,67-68H,15,17-19,23-25,27-30H2,1-14H3,(H,64,65);16-17,20-21,26,31-37,39,43-45,47-51,54,62-63,67-68H,15,18-19,22-25,27-30H2,1-14H3,(H,64,65)/t2*32-,33-,34+,35-,36-,37+,43+,44-,45?,47-,48+,49+,50-,51+,54+,55-,56-,57-/m11/s1.

What are the key properties of 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid?

1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 2148.72 g/mol, XLogP of 10.20, 34 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid;1-(cyclopropylmethyl)-6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-2-enyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 157409411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).