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

C36H63NO13 — CID 162887486

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

(3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (PubChem CID 162887486) has the molecular formula C36H63NO13 and a molecular weight of 717.89 g/mol. Its IUPAC name is (3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
• PubChem CID: 162887486
• Molecular Formula: C36H63NO13
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.43
• IUPAC Name: (3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C36H63NO13/c1-12-24-18(3)27(38)19(4)31(41)36(16-45-36)15-35(8,43)32(50-34-29(40)23(37(9)10)13-17(2)46-34)20(5)30(21(6)33(42)48-24)49-26-14-25(44-11)28(39)22(7)47-26/h17-30,32,34,38-40,43H,12-16H2,1-11H3/t17?,18-,19+,20-,21+,22?,23?,24+,25?,26?,27-,28?,29?,30-,32+,34?,35+,36+/m0/s1
• InChIKey: JDVWIIXSTFTJLI-KAHRMAILSA-N
• XLogP: 1.41
• TPSA: 186.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (CID 162887486) is (3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione.

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

The canonical SMILES for (3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@H]1C.

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

The InChIKey is JDVWIIXSTFTJLI-KAHRMAILSA-N. The full InChI is InChI=1S/C36H63NO13/c1-12-24-18(3)27(38)19(4)31(41)36(16-45-36)15-35(8,43)32(50-34-29(40)23(37(9)10)13-17(2)46-34)20(5)30(21(6)33(42)48-24)49-26-14-25(44-11)28(39)22(7)47-26/h17-30,32,34,38-40,43H,12-16H2,1-11H3/t17?,18-,19+,20-,21+,22?,23?,24+,25?,26?,27-,28?,29?,30-,32+,34?,35+,36+/m0/s1.

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

(3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione has a molecular weight of 717.89 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is sourced from PubChem (CID 162887486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).