(3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one

C37H71N3O7 — CID 166149625

About (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one

(3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one (PubChem CID 166149625) has the molecular formula C37H71N3O7 and a molecular weight of 669.99 g/mol. Its IUPAC name is (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one.

Molecular Properties

• Compound Name: (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one
• PubChem CID: 166149625
• Molecular Formula: C37H71N3O7
• Molecular Weight: 669.99 g/mol
• Exact Mass: 669.53
• IUPAC Name: (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one
• SMILES: CCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(OC)C(C)(C)C(=O)OC[C@@H]1CCCN(C)C1CCCC1
• InChI: InChI=1S/C37H71N3O7/c1-13-40-23-25(2)22-37(7,44-12)33(47-34-31(41)30(38(8)9)21-26(3)46-34)27(4)32(43-11)36(5,6)35(42)45-24-29(40)19-16-20-39(10)28-17-14-15-18-28/h25-34,41H,13-24H2,1-12H3/t25-,26-,27+,29+,30+,31-,32?,33-,34+,37-/m1/s1
• InChIKey: RMDQJXZPDHCMHG-FKVHJVLHSA-N
• XLogP: 4.81
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.99
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

The IUPAC name of (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one (CID 166149625) is (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one.

What is the SMILES notation for (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

The canonical SMILES for (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one is CCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(OC)C(C)(C)C(=O)OC[C@@H]1CCCN(C)C1CCCC1.

What is the InChIKey of (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

The InChIKey is RMDQJXZPDHCMHG-FKVHJVLHSA-N. The full InChI is InChI=1S/C37H71N3O7/c1-13-40-23-25(2)22-37(7,44-12)33(47-34-31(41)30(38(8)9)21-26(3)46-34)27(4)32(43-11)36(5,6)35(42)45-24-29(40)19-16-20-39(10)28-17-14-15-18-28/h25-34,41H,13-24H2,1-12H3/t25-,26-,27+,29+,30+,31-,32?,33-,34+,37-/m1/s1.

What are the key properties of (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one?

(3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one has a molecular weight of 669.99 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8R,9R,10S)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8,11-dimethoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one is sourced from PubChem (CID 166149625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).