[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate

C38H56O6 — CID 44596430

IUPAC[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate
SMILESCC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]5C[C@@H](OCc6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C38H56O6/c1-23(21-41-25(3)39)12-13-33-24(2)36-35(44-33)20-31-29-19-34(43-26(4)40)32-18-28(42-22-27-10-8-7-9-11-27)14-16-37(32,5)30(29)15-17-38(31,36)6/h7-11,23-24,28-36H,12-22H2,1-6H3/t23-,24-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+/m1/s1
InChIKeyJAYYGTAZBOSKNA-WQGTYDBBSA-N
MW608.86 g/mol
LogP7.77
Rot. Bonds9

About [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate

[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate (PubChem CID 44596430) has the molecular formula C38H56O6 and a molecular weight of 608.86 g/mol. Its IUPAC name is [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate.

Molecular Properties

Compound Name[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate
PubChem CID44596430
Molecular FormulaC38H56O6
Molecular Weight608.86 g/mol
Exact Mass608.41
IUPAC Name[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate
SMILESCC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]5C[C@@H](OCc6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C38H56O6/c1-23(21-41-25(3)39)12-13-33-24(2)36-35(44-33)20-31-29-19-34(43-26(4)40)32-18-28(42-22-27-10-8-7-9-11-27)14-16-37(32,5)30(29)15-17-38(31,36)6/h7-11,23-24,28-36H,12-22H2,1-6H3/t23-,24-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+/m1/s1
InChIKeyJAYYGTAZBOSKNA-WQGTYDBBSA-N
XLogP7.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate
CID 44596642
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
[(1S,2S,4S,6R,7S,8S,9S,12R,13S,16S,18S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 163070698
[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 70676010
(3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol
CID 10508265
[7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 633534
[(2R)-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-indene]-2'-yl]-2-methylpropyl] acetate
CID 132594790
[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] propanoate
CID 141078229
[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 22296688
[3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate
CID 72964822
(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
CID 142392992
(7S,18S)-16-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
CID 70679524

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate?
The IUPAC name of [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate (CID 44596430) is [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate.
What is the SMILES notation for [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate?
The canonical SMILES for [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate is CC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]5C[C@@H](OCc6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate?
The InChIKey is JAYYGTAZBOSKNA-WQGTYDBBSA-N. The full InChI is InChI=1S/C38H56O6/c1-23(21-41-25(3)39)12-13-33-24(2)36-35(44-33)20-31-29-19-34(43-26(4)40)32-18-28(42-22-27-10-8-7-9-11-27)14-16-37(32,5)30(29)15-17-38(31,36)6/h7-11,23-24,28-36H,12-22H2,1-6H3/t23-,24-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+/m1/s1.
What are the key properties of [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate?
[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate has a molecular weight of 608.86 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate is sourced from PubChem (CID 44596430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).