[(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate

C30H48O5 — CID 52918007

IUPAC[(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](OC(C)=O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C
InChIInChI=1S/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-31)23-17-27(33)26-16-22(35-21(5)32)12-13-30(26,7)28(23)34/h17-18,20,22,24-27,31,33H,3,8-16H2,1-2,4-7H3/t20-,22+,24-,25+,26-,27+,29-,30+/m1/s1
InChIKeyLFZNWUYRISKNIH-QWJARAQCSA-N
MW488.71 g/mol
LogP5.64
Rot. Bonds9

About [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate

[(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate (PubChem CID 52918007) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate
PubChem CID52918007
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name[(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](OC(C)=O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C
InChIInChI=1S/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-31)23-17-27(33)26-16-22(35-21(5)32)12-13-30(26,7)28(23)34/h17-18,20,22,24-27,31,33H,3,8-16H2,1-2,4-7H3/t20-,22+,24-,25+,26-,27+,29-,30+/m1/s1
InChIKeyLFZNWUYRISKNIH-QWJARAQCSA-N
XLogP5.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate with MolForge

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Related Compounds

2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
CID 163118330
4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
CID 163112938
[(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10972937
[(4S,5S)-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427310
methyl (4R)-4-[(3R,5R,8S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166639716
(1S,3R,8S,10R,11R,13S,14S)-3-acetyloxy-1,11-dihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 50989909
[10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 77482268
[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 14675978
methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 138615983
[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163417898
2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate
CID 23426542
[(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-11-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12041125

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate (CID 52918007) is [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate is C=C(CC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](OC(C)=O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C.
What is the InChIKey of [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate?
The InChIKey is LFZNWUYRISKNIH-QWJARAQCSA-N. The full InChI is InChI=1S/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-31)23-17-27(33)26-16-22(35-21(5)32)12-13-30(26,7)28(23)34/h17-18,20,22,24-27,31,33H,3,8-16H2,1-2,4-7H3/t20-,22+,24-,25+,26-,27+,29-,30+/m1/s1.
What are the key properties of [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate?
[(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate has a molecular weight of 488.71 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 52918007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).