(9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione

C38H63N3O8 — CID 170793165

About (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione

(9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (PubChem CID 170793165) has the molecular formula C38H63N3O8 and a molecular weight of 689.94 g/mol. Its IUPAC name is (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione.

Molecular Properties

• Compound Name: (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
• PubChem CID: 170793165
• Molecular Formula: C38H63N3O8
• Molecular Weight: 689.94 g/mol
• Exact Mass: 689.46
• IUPAC Name: (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
• SMILES: COc1cccc(CN2CCC3(CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN3C)c1
• InChI: InChI=1S/C38H63N3O8/c1-25-21-37(6,46-11)33(49-34-31(42)30(39(7)8)19-26(2)48-34)27(3)32(43)36(4,5)35(44)47-24-38(40(9)22-25)15-17-41(18-16-38)23-28-13-12-14-29(20-28)45-10/h12-14,20,25-27,30-31,33-34,42H,15-19,21-24H2,1-11H3/t25-,26-,27+,30+,31-,33-,34+,37-/m1/s1
• InChIKey: UOAOKVUVLRLCFK-ZUUVXPIZSA-N
• XLogP: 3.99
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.94
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?

The IUPAC name of (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (CID 170793165) is (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione.

What is the SMILES notation for (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?

The canonical SMILES for (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is COc1cccc(CN2CCC3(CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN3C)c1.

What is the InChIKey of (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?

The InChIKey is UOAOKVUVLRLCFK-ZUUVXPIZSA-N. The full InChI is InChI=1S/C38H63N3O8/c1-25-21-37(6,46-11)33(49-34-31(42)30(39(7)8)19-26(2)48-34)27(3)32(43)36(4,5)35(44)47-24-38(40(9)22-25)15-17-41(18-16-38)23-28-13-12-14-29(20-28)45-10/h12-14,20,25-27,30-31,33-34,42H,15-19,21-24H2,1-11H3/t25-,26-,27+,30+,31-,33-,34+,37-/m1/s1.

What are the key properties of (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?

(9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione has a molecular weight of 689.94 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-3-[(3-methoxyphenyl)methyl]-7,9,11,13,15,15-hexamethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is sourced from PubChem (CID 170793165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).