(2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate

C37H63O10- — CID 24870808

About (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate

(2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate (PubChem CID 24870808) has the molecular formula C37H63O10- and a molecular weight of 667.90 g/mol. Its IUPAC name is (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate.

Molecular Properties

• Compound Name: (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
• PubChem CID: 24870808
• Molecular Formula: C37H63O10-
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.44
• IUPAC Name: (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
• SMILES: CC[C@@]1(C2O[C@@H](C3O[C@@](O)(CC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1
• InChI: InChI=1S/C37H64O10/c1-11-35(32-21(4)18-27(43-32)29-20(3)17-22(5)37(41,12-2)46-29)14-13-28(44-35)34(9)15-16-36(47-34)19-26(38)23(6)31(45-36)24(7)30(42-10)25(8)33(39)40/h20-32,38,41H,11-19H2,1-10H3,(H,39,40)/p-1/t20-,21-,22+,23+,24+,25-,26-,27+,28+,29?,30+,31-,32?,34-,35-,36?,37-/m0/s1
• InChIKey: ITGPEIOMPWTSAR-GJUJVRLTSA-M
• XLogP: 4.36
• TPSA: 135.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?

The IUPAC name of (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate (CID 24870808) is (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate.

What is the SMILES notation for (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?

The canonical SMILES for (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate is CC[C@@]1(C2O[C@@H](C3O[C@@](O)(CC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1.

What is the InChIKey of (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?

The InChIKey is ITGPEIOMPWTSAR-GJUJVRLTSA-M. The full InChI is InChI=1S/C37H64O10/c1-11-35(32-21(4)18-27(43-32)29-20(3)17-22(5)37(41,12-2)46-29)14-13-28(44-35)34(9)15-16-36(47-34)19-26(38)23(6)31(45-36)24(7)30(42-10)25(8)33(39)40/h20-32,38,41H,11-19H2,1-10H3,(H,39,40)/p-1/t20-,21-,22+,23+,24+,25-,26-,27+,28+,29?,30+,31-,32?,34-,35-,36?,37-/m0/s1.

What are the key properties of (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?

(2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate has a molecular weight of 667.90 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate is sourced from PubChem (CID 24870808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).