(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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one

C42H70N4O9 — CID 25017337

About (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one

(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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 25017337) has the molecular formula C42H70N4O9 and a molecular weight of 775.04 g/mol. Its IUPAC name is (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 25017337
• Molecular Formula: C42H70N4O9
• Molecular Weight: 775.04 g/mol
• Exact Mass: 774.51
• IUPAC Name: (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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(CCCNCc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C42H70N4O9/c1-11-34-42(8,52)37(49)29(6)46(20-14-18-43-23-30-17-19-44-32-16-13-12-15-31(30)32)24-25(2)22-41(7,51)38(27(4)35(47)28(5)39(50)54-34)55-40-36(48)33(45(9)10)21-26(3)53-40/h12-13,15-17,19,25-29,33-38,40,43,47-49,51-52H,11,14,18,20-24H2,1-10H3/t25-,26-,27+,28-,29-,33+,34-,35+,36-,37-,38-,40+,41-,42-/m1/s1
• InChIKey: HHMSWUCBRJUAGR-AHEOVBRVSA-N
• XLogP: 3.07
• TPSA: 177.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.04
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (CID 25017337) is (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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(CCCNCc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is HHMSWUCBRJUAGR-AHEOVBRVSA-N. The full InChI is InChI=1S/C42H70N4O9/c1-11-34-42(8,52)37(49)29(6)46(20-14-18-43-23-30-17-19-44-32-16-13-12-15-31(30)32)24-25(2)22-41(7,51)38(27(4)35(47)28(5)39(50)54-34)55-40-36(48)33(45(9)10)21-26(3)53-40/h12-13,15-17,19,25-29,33-38,40,43,47-49,51-52H,11,14,18,20-24H2,1-10H3/t25-,26-,27+,28-,29-,33+,34-,35+,36-,37-,38-,40+,41-,42-/m1/s1.

What are the key properties of (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?

(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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 775.04 g/mol, XLogP of 3.07, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 25017337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).