(3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione

C40H69N5O7 — CID 166149732

About (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione

(3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149732) has the molecular formula C40H69N5O7 and a molecular weight of 732.02 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 166149732
• Molecular Formula: C40H69N5O7
• Molecular Weight: 732.02 g/mol
• Exact Mass: 731.52
• IUPAC Name: (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(CCC(C)C)[C@H](CCCN2CCc3ncncc3C2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C40H69N5O7/c1-26(2)14-18-45-22-27(3)20-40(8,49-11)36(52-37-34(46)33(43(9)10)19-28(4)51-37)29(5)35(47)39(6,7)38(48)50-24-31(45)13-12-16-44-17-15-32-30(23-44)21-41-25-42-32/h21,25-29,31,33-34,36-37,46H,12-20,22-24H2,1-11H3/t27-,28-,29+,31-,33+,34-,36-,37+,40-/m1/s1
• InChIKey: HBOGBPKVRPJUIZ-MVHRDNIASA-N
• XLogP: 4.36
• TPSA: 126.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.02
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149732) is (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(CCC(C)C)[C@H](CCCN2CCc3ncncc3C2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is HBOGBPKVRPJUIZ-MVHRDNIASA-N. The full InChI is InChI=1S/C40H69N5O7/c1-26(2)14-18-45-22-27(3)20-40(8,49-11)36(52-37-34(46)33(43(9)10)19-28(4)51-37)29(5)35(47)39(6,7)38(48)50-24-31(45)13-12-16-44-17-15-32-30(23-44)21-41-25-42-32/h21,25-29,31,33-34,36-37,46H,12-20,22-24H2,1-11H3/t27-,28-,29+,31-,33+,34-,36-,37+,40-/m1/s1.

What are the key properties of (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione?

(3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 732.02 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,8R,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-(3-methylbutyl)-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).