(2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one

C32H63N3O9 — CID 70858366

About (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one

(2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 70858366) has the molecular formula C32H63N3O9 and a molecular weight of 633.87 g/mol. Its IUPAC name is (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 70858366
• Molecular Formula: C32H63N3O9
• Molecular Weight: 633.87 g/mol
• Exact Mass: 633.46
• IUPAC Name: (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@@H]1OC(=O)C(C)[C@H](O)C(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(O)CC(C)CN(CCCN)C(C)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C32H63N3O9/c1-11-24-32(8,41)27(38)22(6)35(14-12-13-33)17-18(2)16-31(7,40)28(20(4)25(36)21(5)29(39)43-24)44-30-26(37)23(34(9)10)15-19(3)42-30/h18-28,30,36-38,40-41H,11-17,33H2,1-10H3/t18?,19-,20?,21?,22?,23+,24+,25-,26+,27-,28+,30+,31+,32+/m1/s1
• InChIKey: OUVKRZJZSMGWIV-YBPQLJRMSA-N
• XLogP: 0.69
• TPSA: 178.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.87
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one (CID 70858366) is (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one is CC[C@@H]1OC(=O)C(C)[C@H](O)C(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(O)CC(C)CN(CCCN)C(C)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is OUVKRZJZSMGWIV-YBPQLJRMSA-N. The full InChI is InChI=1S/C32H63N3O9/c1-11-24-32(8,41)27(38)22(6)35(14-12-13-33)17-18(2)16-31(7,40)28(20(4)25(36)21(5)29(39)43-24)44-30-26(37)23(34(9)10)15-19(3)42-30/h18-28,30,36-38,40-41H,11-17,33H2,1-10H3/t18?,19-,20?,21?,22?,23+,24+,25-,26+,27-,28+,30+,31+,32+/m1/s1.

What are the key properties of (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one?

(2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 633.87 g/mol, XLogP of 0.69, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,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-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 70858366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).