(1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

C36H59NO13 — CID 163050900

About (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

(1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (PubChem CID 163050900) has the molecular formula C36H59NO13 and a molecular weight of 713.86 g/mol. Its IUPAC name is (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

Molecular Properties

• Compound Name: (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• PubChem CID: 163050900
• Molecular Formula: C36H59NO13
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.40
• IUPAC Name: (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• SMILES: COC1C(OC[C@]2(O)[C@@H](C)OC(=O)/C=C/[C@H](C)[C@@H](OC3OC(C)CC(N(C)C)C3O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]3O[C@@H]32)OC(C)C(O)C1OC
• InChI: InChI=1S/C36H59NO13/c1-18-11-14-27(39)48-23(6)36(42,17-45-35-32(44-10)31(43-9)28(40)22(5)47-35)33-26(49-33)13-12-25(38)19(2)15-20(3)30(18)50-34-29(41)24(37(7)8)16-21(4)46-34/h11-14,18-24,26,28-35,40-42H,15-17H2,1-10H3/b13-12+,14-11+/t18-,19+,20-,21?,22?,23+,24?,26+,28?,29?,30+,31?,32?,33-,34?,35?,36-/m0/s1
• InChIKey: DDSYZRYNMPREDI-LTAQMBQWSA-N
• XLogP: 1.37
• TPSA: 175.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
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 (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The IUPAC name of (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (CID 163050900) is (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

What is the SMILES notation for (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The canonical SMILES for (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is COC1C(OC[C@]2(O)[C@@H](C)OC(=O)/C=C/[C@H](C)[C@@H](OC3OC(C)CC(N(C)C)C3O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]3O[C@@H]32)OC(C)C(O)C1OC.

What is the InChIKey of (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The InChIKey is DDSYZRYNMPREDI-LTAQMBQWSA-N. The full InChI is InChI=1S/C36H59NO13/c1-18-11-14-27(39)48-23(6)36(42,17-45-35-32(44-10)31(43-9)28(40)22(5)47-35)33-26(49-33)13-12-25(38)19(2)15-20(3)30(18)50-34-29(41)24(37(7)8)16-21(4)46-34/h11-14,18-24,26,28-35,40-42H,15-17H2,1-10H3/b13-12+,14-11+/t18-,19+,20-,21?,22?,23+,24?,26+,28?,29?,30+,31?,32?,33-,34?,35?,36-/m0/s1.

What are the key properties of (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

(1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione has a molecular weight of 713.86 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is sourced from PubChem (CID 163050900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).