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

C37H57N5O7 — CID 170976016

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

(3S,8S,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-4-ethyl-8-ethynyl-8-methoxy-10,12,12-trimethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 170976016) has the molecular formula C37H57N5O7 and a molecular weight of 683.89 g/mol. Its IUPAC name is (3S,8S,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-4-ethyl-8-ethynyl-8-methoxy-10,12,12-trimethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3S,8S,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-4-ethyl-8-ethynyl-8-methoxy-10,12,12-trimethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 170976016
• Molecular Formula: C37H57N5O7
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.43
• IUPAC Name: (3S,8S,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-4-ethyl-8-ethynyl-8-methoxy-10,12,12-trimethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: C#C[C@@]1(OC)CCCN(CC)[C@@H](CCCN2CCc3ncncc3C2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(=C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C37H57N5O7/c1-10-37(46-9)16-13-18-42(11-2)28(14-12-17-41-19-15-29-27(22-41)21-38-24-39-29)23-47-35(45)36(5,6)32(44)26(4)33(37)49-34-31(43)30(40(7)8)20-25(3)48-34/h1,21,24,26,28,30-31,33-34,43H,3,11-20,22-23H2,2,4-9H3/t26-,28-,30-,31+,33+,34-,37+/m0/s1
• InChIKey: HZINWYUOFXDXKW-PEJOXCERSA-N
• XLogP: 2.83
• TPSA: 126.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8S,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-4-ethyl-8-ethynyl-8-methoxy-10,12,12-trimethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 170976016) is (3S,8S,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-4-ethyl-8-ethynyl-8-methoxy-10,12,12-trimethyl-1-oxa-4-azacyclotridecane-11,13-dione.

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

The canonical SMILES for (3S,8S,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-4-ethyl-8-ethynyl-8-methoxy-10,12,12-trimethyl-1-oxa-4-azacyclotridecane-11,13-dione is C#C[C@@]1(OC)CCCN(CC)[C@@H](CCCN2CCc3ncncc3C2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(=C)C[C@H](N(C)C)[C@H]1O.

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

The InChIKey is HZINWYUOFXDXKW-PEJOXCERSA-N. The full InChI is InChI=1S/C37H57N5O7/c1-10-37(46-9)16-13-18-42(11-2)28(14-12-17-41-19-15-29-27(22-41)21-38-24-39-29)23-47-35(45)36(5,6)32(44)26(4)33(37)49-34-31(43)30(40(7)8)20-25(3)48-34/h1,21,24,26,28,30-31,33-34,43H,3,11-20,22-23H2,2,4-9H3/t26-,28-,30-,31+,33+,34-,37+/m0/s1.

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

(3S,8S,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-4-ethyl-8-ethynyl-8-methoxy-10,12,12-trimethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 683.89 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10R)-3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propyl]-9-[(2R,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methylideneoxan-2-yl]oxy-4-ethyl-8-ethynyl-8-methoxy-10,12,12-trimethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 170976016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).