[(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate

C53H97N5O14 — CID 59801593

About [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate

[(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate (PubChem CID 59801593) has the molecular formula C53H97N5O14 and a molecular weight of 1028.38 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate
• PubChem CID: 59801593
• Molecular Formula: C53H97N5O14
• Molecular Weight: 1028.38 g/mol
• Exact Mass: 1027.70
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCCN(CCCN4CCCC4)CC3)[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)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C53H97N5O14/c1-15-40-53(10,64)45(61)37(6)54-48(62)33(2)31-51(8,65-13)46(72-50-43(60)39(55(11)12)30-34(3)67-50)35(4)44(36(5)49(63)69-40)71-42-32-52(9,66-14)47(38(7)68-42)70-41(59)20-27-58-26-19-25-57(28-29-58)24-18-23-56-21-16-17-22-56/h33-40,42-47,50,60-61,64H,15-32H2,1-14H3,(H,54,62)/t33-,34-,35+,36-,37-,38+,39+,40-,42+,43-,44+,45-,46-,47+,50+,51-,52-,53-/m1/s1
• InChIKey: RZCFZSQAUIOFAG-ICEPRWSCSA-N
• XLogP: 3.17
• TPSA: 210.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.38
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate (CID 59801593) is [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCCN(CCCN4CCCC4)CC3)[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)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate?

The InChIKey is RZCFZSQAUIOFAG-ICEPRWSCSA-N. The full InChI is InChI=1S/C53H97N5O14/c1-15-40-53(10,64)45(61)37(6)54-48(62)33(2)31-51(8,65-13)46(72-50-43(60)39(55(11)12)30-34(3)67-50)35(4)44(36(5)49(63)69-40)71-42-32-52(9,66-14)47(38(7)68-42)70-41(59)20-27-58-26-19-25-57(28-29-58)24-18-23-56-21-16-17-22-56/h33-40,42-47,50,60-61,64H,15-32H2,1-14H3,(H,54,62)/t33-,34-,35+,36-,37-,38+,39+,40-,42+,43-,44+,45-,46-,47+,50+,51-,52-,53-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate?

[(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate has a molecular weight of 1028.38 g/mol, XLogP of 3.17, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(2R,3S,4R,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-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 59801593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).