(5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione

C35H64N2O8 — CID 10032081

About (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione

(5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione (PubChem CID 10032081) has the molecular formula C35H64N2O8 and a molecular weight of 640.90 g/mol. Its IUPAC name is (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione.

Molecular Properties

• Compound Name: (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione
• PubChem CID: 10032081
• Molecular Formula: C35H64N2O8
• Molecular Weight: 640.90 g/mol
• Exact Mass: 640.47
• IUPAC Name: (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione
• SMILES: C=CCNCC[C@@H]1C(C)C[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(=O)C(C)C(=O)O[C@H](CC)[C@@]1(C)O
• InChI: InChI=1S/C35H64N2O8/c1-13-16-36-17-15-26-22(4)18-21(3)20-34(8,42-12)31(45-33-30(39)27(37(10)11)19-23(5)43-33)24(6)29(38)25(7)32(40)44-28(14-2)35(26,9)41/h13,21-28,30-31,33,36,39,41H,1,14-20H2,2-12H3/t21-,22?,23+,24-,25?,26+,27-,28+,30+,31+,33-,34+,35-/m0/s1
• InChIKey: OTRIOQWEQYVIMZ-QXFRFLIVSA-N
• XLogP: 3.96
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.90
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione?

The IUPAC name of (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione (CID 10032081) is (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione.

What is the SMILES notation for (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione?

The canonical SMILES for (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione is C=CCNCC[C@@H]1C(C)C[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(=O)C(C)C(=O)O[C@H](CC)[C@@]1(C)O.

What is the InChIKey of (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione?

The InChIKey is OTRIOQWEQYVIMZ-QXFRFLIVSA-N. The full InChI is InChI=1S/C35H64N2O8/c1-13-16-36-17-15-26-22(4)18-21(3)20-34(8,42-12)31(45-33-30(39)27(37(10)11)19-23(5)43-33)24(6)29(38)25(7)32(40)44-28(14-2)35(26,9)41/h13,21-28,30-31,33,36,39,41H,1,14-20H2,2-12H3/t21-,22?,23+,24-,25?,26+,27-,28+,30+,31+,33-,34+,35-/m0/s1.

What are the key properties of (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione?

(5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione has a molecular weight of 640.90 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R,9S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[2-(prop-2-enylamino)ethyl]-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 10032081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).