(3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione

C35H63NO12 — CID 124766984

About (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione

(3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione (PubChem CID 124766984) has the molecular formula C35H63NO12 and a molecular weight of 689.88 g/mol. Its IUPAC name is (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione.

Molecular Properties

• Compound Name: (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione
• PubChem CID: 124766984
• Molecular Formula: C35H63NO12
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.44
• IUPAC Name: (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione
• SMILES: CO[C@@H]1C[C@H](O[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H](C)COCCC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H]2C)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C35H63NO12/c1-17-16-43-13-12-26(37)20(4)29(38)19(3)23(7)46-34(41)22(6)33(47-28-15-27(42-11)30(39)24(8)45-28)21(5)32(17)48-35-31(40)25(36(9)10)14-18(2)44-35/h17-25,27-33,35,38-40H,12-16H2,1-11H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,27+,28-,29-,30+,31-,32-,33-,35-/m0/s1
• InChIKey: FTFBQQXNLACKOV-ZQPAXGAZSA-N
• XLogP: 2.16
• TPSA: 162.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione?

The IUPAC name of (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione (CID 124766984) is (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione.

What is the SMILES notation for (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione?

The canonical SMILES for (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione is CO[C@@H]1C[C@H](O[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H](C)COCCC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H]2C)O[C@H](C)[C@H]1O.

What is the InChIKey of (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione?

The InChIKey is FTFBQQXNLACKOV-ZQPAXGAZSA-N. The full InChI is InChI=1S/C35H63NO12/c1-17-16-43-13-12-26(37)20(4)29(38)19(3)23(7)46-34(41)22(6)33(47-28-15-27(42-11)30(39)24(8)45-28)21(5)32(17)48-35-31(40)25(36(9)10)14-18(2)44-35/h17-25,27-33,35,38-40H,12-16H2,1-11H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,27+,28-,29-,30+,31-,32-,33-,35-/m0/s1.

What are the key properties of (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione?

(3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione has a molecular weight of 689.88 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione is sourced from PubChem (CID 124766984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).