(1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

C37H56O15 — CID 163052577

About (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

(1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (PubChem CID 163052577) has the molecular formula C37H56O15 and a molecular weight of 740.84 g/mol. Its IUPAC name is (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

Molecular Properties

• Compound Name: (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• PubChem CID: 163052577
• Molecular Formula: C37H56O15
• Molecular Weight: 740.84 g/mol
• Exact Mass: 740.36
• IUPAC Name: (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-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)C[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@H]3O)[C@@H](C)/C=C\C(=O)O[C@H]2C)O[C@H](C)[C@@H](O)[C@@H]1OC
• InChI: InChI=1S/C37H56O15/c1-17-10-13-27(39)47-21(5)24(16-45-34-32(44-9)31(43-8)28(40)22(6)48-34)30-26(50-30)12-11-25(38)18(2)14-19(3)29(17)51-35-33(41)37(15-20(4)46-35)23(7)49-36(42)52-37/h10-13,17-24,26,28-35,40-41H,14-16H2,1-9H3/b12-11-,13-10-/t17-,18-,19+,20+,21-,22+,23-,24-,26+,28+,29-,30-,31-,32+,33-,34+,35-,37-/m0/s1
• InChIKey: PNKWSYXWMPOOOF-LJTLXKHCSA-N
• XLogP: 2.62
• TPSA: 187.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.84
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The IUPAC name of (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (CID 163052577) is (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-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,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The canonical SMILES for (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-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)C[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@H]3O)[C@@H](C)/C=C\C(=O)O[C@H]2C)O[C@H](C)[C@@H](O)[C@@H]1OC.

What is the InChIKey of (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The InChIKey is PNKWSYXWMPOOOF-LJTLXKHCSA-N. The full InChI is InChI=1S/C37H56O15/c1-17-10-13-27(39)47-21(5)24(16-45-34-32(44-9)31(43-8)28(40)22(6)48-34)30-26(50-30)12-11-25(38)18(2)14-19(3)29(17)51-35-33(41)37(15-20(4)46-35)23(7)49-36(42)52-37/h10-13,17-24,26,28-35,40-41H,14-16H2,1-9H3/b12-11-,13-10-/t17-,18-,19+,20+,21-,22+,23-,24-,26+,28+,29-,30-,31-,32+,33-,34+,35-,37-/m0/s1.

What are the key properties of (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

(1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione has a molecular weight of 740.84 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,6Z,8S,9R,10R,12S,14Z,16R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is sourced from PubChem (CID 163052577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).