(1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C36H62O10 — CID 145467106

About (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 145467106) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 145467106
• Molecular Formula: C36H62O10
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.43
• IUPAC Name: (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(CCOC)C(=O)O[C@@]21C
• InChI: InChI=1S/C36H62O10/c1-14-27-36(10)29(25(15-16-41-11)33(40)46-36)22(5)30(37)19(2)17-34(8,42-12)23(6)20(3)28(21(4)32(39)45-27)26-18-35(9,43-13)31(38)24(7)44-26/h19-29,31,38H,14-18H2,1-13H3/t19-,20-,21-,22-,23-,24+,25?,26?,27-,28?,29+,31+,34-,35-,36-/m1/s1
• InChIKey: YJNWLBSUIADXHP-XWQPKLMOSA-N
• XLogP: 5.01
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 145467106) is (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(CCOC)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is YJNWLBSUIADXHP-XWQPKLMOSA-N. The full InChI is InChI=1S/C36H62O10/c1-14-27-36(10)29(25(15-16-41-11)33(40)46-36)22(5)30(37)19(2)17-34(8,42-12)23(6)20(3)28(21(4)32(39)45-27)26-18-35(9,43-13)31(38)24(7)44-26/h19-29,31,38H,14-18H2,1-13H3/t19-,20-,21-,22-,23-,24+,25?,26?,27-,28?,29+,31+,34-,35-,36-/m1/s1.

What are the key properties of (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 654.88 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7S,8R,9R,11R,13R,14S)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-9-methoxy-15-(2-methoxyethyl)-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 145467106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).