(1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

C32H50O13 — CID 11135997

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

(1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (PubChem CID 11135997) has the molecular formula C32H50O13 and a molecular weight of 642.74 g/mol. Its IUPAC name is (1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

Molecular Properties

• Compound Name: (1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• PubChem CID: 11135997
• Molecular Formula: C32H50O13
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.33
• IUPAC Name: (1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• SMILES: CO[C@H]1[C@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C/C(=O)[C@H](C)CC[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)O[C@H](C)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C32H50O13/c1-15-7-10-23(45-31-27(37)22(34)13-17(3)41-31)16(2)8-12-25(35)42-18(4)20(29-24(44-29)11-9-21(15)33)14-40-32-30(39-6)28(38)26(36)19(5)43-32/h8-9,11-12,15-20,22-24,26-32,34,36-38H,7,10,13-14H2,1-6H3/b11-9+,12-8+/t15-,16+,17-,18-,19-,20-,22+,23+,24-,26-,27-,28-,29+,30-,31+,32-/m1/s1
• InChIKey: KUXIQNSJANHPNU-LPPQAGTESA-N
• XLogP: 0.79
• TPSA: 182.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The IUPAC name of (1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (CID 11135997) is (1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

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

The canonical SMILES for (1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is CO[C@H]1[C@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C/C(=O)[C@H](C)CC[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)O[C@H](C)[C@@H](O)[C@H]1O.

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

The InChIKey is KUXIQNSJANHPNU-LPPQAGTESA-N. The full InChI is InChI=1S/C32H50O13/c1-15-7-10-23(45-31-27(37)22(34)13-17(3)41-31)16(2)8-12-25(35)42-18(4)20(29-24(44-29)11-9-21(15)33)14-40-32-30(39-6)28(38)26(36)19(5)43-32/h8-9,11-12,15-20,22-24,26-32,34,36-38H,7,10,13-14H2,1-6H3/b11-9+,12-8+/t15-,16+,17-,18-,19-,20-,22+,23+,24-,26-,27-,28-,29+,30-,31+,32-/m1/s1.

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

(1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione has a molecular weight of 642.74 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,6E,8S,9S,12R,14E,16R)-2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,8,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is sourced from PubChem (CID 11135997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).