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

C37H62N4O7 — CID 175971667

About (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (PubChem CID 175971667) has the molecular formula C37H62N4O7 and a molecular weight of 674.92 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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
• PubChem CID: 175971667
• Molecular Formula: C37H62N4O7
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.46
• IUPAC Name: (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)C2(CCN(CCc3cccnc3)CC2)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/C37H62N4O7/c1-25-21-36(6,45-10)32(48-33-30(42)29(39(7)8)20-26(2)47-33)27(3)31(43)35(4,5)34(44)46-24-37(40(9)23-25)14-18-41(19-15-37)17-13-28-12-11-16-38-22-28/h11-12,16,22,25-27,29-30,32-33,42H,13-15,17-21,23-24H2,1-10H3/t25-,26-,27+,29+,30-,32-,33+,36-/m1/s1
• InChIKey: VRRZTNISTWJSIP-VLZLXMDPSA-N
• XLogP: 3.42
• TPSA: 113.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	3.42
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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (CID 175971667) is (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is CO[C@]1(C)C[C@@H](C)CN(C)C2(CCN(CCc3cccnc3)CC2)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 (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?

The InChIKey is VRRZTNISTWJSIP-VLZLXMDPSA-N. The full InChI is InChI=1S/C37H62N4O7/c1-25-21-36(6,45-10)32(48-33-30(42)29(39(7)8)20-26(2)47-33)27(3)31(43)35(4,5)34(44)46-24-37(40(9)23-25)14-18-41(19-15-37)17-13-28-12-11-16-38-22-28/h11-12,16,22,25-27,29-30,32-33,42H,13-15,17-21,23-24H2,1-10H3/t25-,26-,27+,29+,30-,32-,33+,36-/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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione has a molecular weight of 674.92 g/mol, XLogP of 3.42, 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-7,9,11,13,15,15-hexamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is sourced from PubChem (CID 175971667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).