(2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid

C30H50O5 — CID 10505237

IUPAC(2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C[C@H](C[C@@]1(C)C(=O)CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21)C(=O)O
InChIInChI=1S/C30H50O5/c1-7-35-27(32)17-21(28(33)34)18-30(6)25-15-16-29(5)23(20(4)10-8-9-19(2)3)12-13-24(29)22(25)11-14-26(30)31/h19-25H,7-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,24+,25+,29-,30-/m1/s1
InChIKeySVZKSTLFKNEAPQ-HPPNQTBISA-N
MW490.73 g/mol
LogP6.92
Rot. Bonds11

About (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid

(2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid (PubChem CID 10505237) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid
PubChem CID10505237
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name(2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C[C@H](C[C@@]1(C)C(=O)CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21)C(=O)O
InChIInChI=1S/C30H50O5/c1-7-35-27(32)17-21(28(33)34)18-30(6)25-15-16-29(5)23(20(4)10-8-9-19(2)3)12-13-24(29)22(25)11-14-26(30)31/h19-25H,7-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,24+,25+,29-,30-/m1/s1
InChIKeySVZKSTLFKNEAPQ-HPPNQTBISA-N
XLogP6.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid with MolForge

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Related Compounds

3-[(3R,3aR,5aR,6R,9aR,9bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11874495
ethyl 2-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]acetate
CID 54220603
[(2R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 125028769
[(3S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574305
[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 540618
4-[(3R,3aR,5aS,6R,7E,9aS,9bS)-7-hydroxyimino-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid
CID 87226453
(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
ethyl (4R)-4-[(5S,10R,13R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 139575099
10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
CID 580421
(8R,9R,10R,13S,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125032210
ethyl 2-[(3R,3aS,5aR,6S,7Z,9aS,9bR)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetate
CID 98547424
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154792809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid (CID 10505237) is (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C[C@H](C[C@@]1(C)C(=O)CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid?
The InChIKey is SVZKSTLFKNEAPQ-HPPNQTBISA-N. The full InChI is InChI=1S/C30H50O5/c1-7-35-27(32)17-21(28(33)34)18-30(6)25-15-16-29(5)23(20(4)10-8-9-19(2)3)12-13-24(29)22(25)11-14-26(30)31/h19-25H,7-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,24+,25+,29-,30-/m1/s1.
What are the key properties of (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid?
(2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 490.73 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 10505237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).