[(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate

C37H54O5 — CID 172632547

IUPAC[(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate
SMILESCOc1ccccc1C(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H]5OC(C)(C)O[C@H]5CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O
InChIInChI=1S/C37H54O5/c1-23(11-10-14-32(40-24(2)38)26-12-8-9-13-31(26)39-7)27-17-18-28-25-15-16-30-34-33(41-35(3,4)42-34)20-22-37(30,6)29(25)19-21-36(27,28)5/h8-9,12-13,16,23,25,27-29,32-34H,10-11,14-15,17-22H2,1-7H3/t23-,25+,27-,28+,29+,32?,33+,34-,36-,37-/m1/s1
InChIKeyBSYXWGCCKGOBDK-MMJLXMBRSA-N
MW578.83 g/mol
LogP8.81
Rot. Bonds8

About [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate

[(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate (PubChem CID 172632547) has the molecular formula C37H54O5 and a molecular weight of 578.83 g/mol. Its IUPAC name is [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate.

Molecular Properties

Compound Name[(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate
PubChem CID172632547
Molecular FormulaC37H54O5
Molecular Weight578.83 g/mol
Exact Mass578.40
IUPAC Name[(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate
SMILESCOc1ccccc1C(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H]5OC(C)(C)O[C@H]5CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O
InChIInChI=1S/C37H54O5/c1-23(11-10-14-32(40-24(2)38)26-12-8-9-13-31(26)39-7)27-17-18-28-25-15-16-30-34-33(41-35(3,4)42-34)20-22-37(30,6)29(25)19-21-36(27,28)5/h8-9,12-13,16,23,25,27-29,32-34H,10-11,14-15,17-22H2,1-7H3/t23-,25+,27-,28+,29+,32?,33+,34-,36-,37-/m1/s1
InChIKeyBSYXWGCCKGOBDK-MMJLXMBRSA-N
XLogP8.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate with MolForge

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Related Compounds

[(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 71748929
[10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate
CID 4190743
[(3S,8S,9S,10R,13R,14S,17R)-4-anthracen-1-yloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 175547041
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162878179
[(3S,4R,8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate
CID 101076414
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 11757586
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 91280045
[(8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99575510
[(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030324
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 3463309
[(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 163067134
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,3-dimethoxybenzoate
CID 99566726

Frequently Asked Questions

What is the IUPAC name of [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate?
The IUPAC name of [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate (CID 172632547) is [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate.
What is the SMILES notation for [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate?
The canonical SMILES for [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate is COc1ccccc1C(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H]5OC(C)(C)O[C@H]5CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O.
What is the InChIKey of [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate?
The InChIKey is BSYXWGCCKGOBDK-MMJLXMBRSA-N. The full InChI is InChI=1S/C37H54O5/c1-23(11-10-14-32(40-24(2)38)26-12-8-9-13-31(26)39-7)27-17-18-28-25-15-16-30-34-33(41-35(3,4)42-34)20-22-37(30,6)29(25)19-21-36(27,28)5/h8-9,12-13,16,23,25,27-29,32-34H,10-11,14-15,17-22H2,1-7H3/t23-,25+,27-,28+,29+,32?,33+,34-,36-,37-/m1/s1.
What are the key properties of [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate?
[(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate has a molecular weight of 578.83 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-1-(2-methoxyphenyl)-5-[(1S,2R,5S,9R,13S,14S,17R,18R)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-10-en-17-yl]hexyl] acetate is sourced from PubChem (CID 172632547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).