(3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione

C28H49NO9 — CID 125035142

About (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione

(3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (PubChem CID 125035142) has the molecular formula C28H49NO9 and a molecular weight of 543.70 g/mol. Its IUPAC name is (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione.

Molecular Properties

• Compound Name: (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
• PubChem CID: 125035142
• Molecular Formula: C28H49NO9
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.34
• IUPAC Name: (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
• SMILES: C[C@@H]1[C@@H](O)[C@@H](C)C(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]2(CO2)C[C@@H](C)[C@@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C28H49NO9/c1-13-11-28(12-35-28)25(33)17(5)21(30)15(3)19(7)37-26(34)18(6)22(31)16(4)24(13)38-27-23(32)20(29(8)9)10-14(2)36-27/h13-24,27,30-32H,10-12H2,1-9H3/t13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,27+,28+/m1/s1
• InChIKey: NTKKUEDJAPFWRV-UPLUDXJKSA-N
• XLogP: 1.37
• TPSA: 138.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?

The IUPAC name of (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (CID 125035142) is (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione.

What is the SMILES notation for (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?

The canonical SMILES for (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is C[C@@H]1[C@@H](O)[C@@H](C)C(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]2(CO2)C[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 (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?

The InChIKey is NTKKUEDJAPFWRV-UPLUDXJKSA-N. The full InChI is InChI=1S/C28H49NO9/c1-13-11-28(12-35-28)25(33)17(5)21(30)15(3)19(7)37-26(34)18(6)22(31)16(4)24(13)38-27-23(32)20(29(8)9)10-14(2)36-27/h13-24,27,30-32H,10-12H2,1-9H3/t13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,27+,28+/m1/s1.

What are the key properties of (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?

(3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione has a molecular weight of 543.70 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is sourced from PubChem (CID 125035142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).