(5R,6R,7R,9R,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-2,4,10-trione

C35H62N2O9 — CID 10100818

About (5R,6R,7R,9R,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-2,4,10-trione

(5R,6R,7R,9R,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-2,4,10-trione (PubChem CID 10100818) has the molecular formula C35H62N2O9 and a molecular weight of 654.89 g/mol. Its IUPAC name is (5R,6R,7R,9R,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-2,4,10-trione.

Molecular Properties

• Compound Name: (5R,6R,7R,9R,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-2,4,10-trione
• PubChem CID: 10100818
• Molecular Formula: C35H62N2O9
• Molecular Weight: 654.89 g/mol
• Exact Mass: 654.45
• IUPAC Name: (5R,6R,7R,9R,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-2,4,10-trione
• SMILES: C=CCNCC[C@@H]1C(C)C(=O)[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/C35H62N2O9/c1-13-16-36-17-15-25-22(5)28(38)20(3)19-34(8,43-12)31(46-33-30(40)26(37(10)11)18-21(4)44-33)23(6)29(39)24(7)32(41)45-27(14-2)35(25,9)42/h13,20-27,30-31,33,36,40,42H,1,14-19H2,2-12H3/t20-,21-,22?,23+,24?,25-,26+,27-,30-,31-,33+,34-,35+/m1/s1
• InChIKey: UHNUWQVXXVCGLY-WSDHOKDCSA-N
• XLogP: 3.14
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.89
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,9R,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-2,4,10-trione?

The IUPAC name of (5R,6R,7R,9R,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-2,4,10-trione (CID 10100818) is (5R,6R,7R,9R,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-2,4,10-trione.

What is the SMILES notation for (5R,6R,7R,9R,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-2,4,10-trione?

The canonical SMILES for (5R,6R,7R,9R,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-2,4,10-trione is C=CCNCC[C@@H]1C(C)C(=O)[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,9R,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-2,4,10-trione?

The InChIKey is UHNUWQVXXVCGLY-WSDHOKDCSA-N. The full InChI is InChI=1S/C35H62N2O9/c1-13-16-36-17-15-25-22(5)28(38)20(3)19-34(8,43-12)31(46-33-30(40)26(37(10)11)18-21(4)44-33)23(6)29(39)24(7)32(41)45-27(14-2)35(25,9)42/h13,20-27,30-31,33,36,40,42H,1,14-19H2,2-12H3/t20-,21-,22?,23+,24?,25-,26+,27-,30-,31-,33+,34-,35+/m1/s1.

What are the key properties of (5R,6R,7R,9R,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-2,4,10-trione?

(5R,6R,7R,9R,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-2,4,10-trione has a molecular weight of 654.89 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R,9R,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-2,4,10-trione is sourced from PubChem (CID 10100818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).