(1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C36H64O8 — CID 71066652

IUPAC(1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](CC(C)C[C@@](C)(COC)[C@@H](O)C(C)C)[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C36H64O8/c1-14-29-36(11)28(16-30(37)44-36)26(8)31(38)24(6)19-35(10,42-13)18-23(5)27(25(7)33(40)43-29)15-22(4)17-34(9,20-41-12)32(39)21(2)3/h21-29,32,39H,14-20H2,1-13H3/t22?,23-,24-,25-,26-,27+,28-,29-,32+,34+,35+,36+/m1/s1
InChIKeyQRCKOXDOCNQDAC-CCFHBSKZSA-N
MW624.90 g/mol
LogP6.64
Rot. Bonds10

About (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 71066652) has the molecular formula C36H64O8 and a molecular weight of 624.90 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID71066652
Molecular FormulaC36H64O8
Molecular Weight624.90 g/mol
Exact Mass624.46
IUPAC Name(1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](CC(C)C[C@@](C)(COC)[C@@H](O)C(C)C)[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C36H64O8/c1-14-29-36(11)28(16-30(37)44-36)26(8)31(38)24(6)19-35(10,42-13)18-23(5)27(25(7)33(40)43-29)15-22(4)17-34(9,20-41-12)32(39)21(2)3/h21-29,32,39H,14-20H2,1-13H3/t22?,23-,24-,25-,26-,27+,28-,29-,32+,34+,35+,36+/m1/s1
InChIKeyQRCKOXDOCNQDAC-CCFHBSKZSA-N
XLogP6.64
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.90
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The IUPAC name of (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 71066652) is (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.
What is the SMILES notation for (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The canonical SMILES for (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](CC(C)C[C@@](C)(COC)[C@@H](O)C(C)C)[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C.
What is the InChIKey of (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The InChIKey is QRCKOXDOCNQDAC-CCFHBSKZSA-N. The full InChI is InChI=1S/C36H64O8/c1-14-29-36(11)28(16-30(37)44-36)26(8)31(38)24(6)19-35(10,42-13)18-23(5)27(25(7)33(40)43-29)15-22(4)17-34(9,20-41-12)32(39)21(2)3/h21-29,32,39H,14-20H2,1-13H3/t22?,23-,24-,25-,26-,27+,28-,29-,32+,34+,35+,36+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
(1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 624.90 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R,9S,11R,13R,14R)-2-ethyl-6-[(4S,5S)-5-hydroxy-4-(methoxymethyl)-2,4,6-trimethylheptyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 71066652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).