5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid

C36H56O6 — CID 145092639

IUPAC5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
SMILESCOC(=O)[C@]12CCC(C)(C)CC1=C1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H56O6/c1-31(2)18-20-36(30(40)41-8)21-19-34(6)23(24(36)22-31)12-13-26-33(5)16-15-27(42-29(39)11-9-10-28(37)38)32(3,4)25(33)14-17-35(26,34)7/h25-27H,9-22H2,1-8H3,(H,37,38)/t25?,26-,27+,33+,34-,35-,36+/m1/s1
InChIKeyQEOROOHAJOLELT-GAHQBPCHSA-N
MW584.84 g/mol
LogP8.27
Rot. Bonds6

About 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid

5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid (PubChem CID 145092639) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
PubChem CID145092639
Molecular FormulaC36H56O6
Molecular Weight584.84 g/mol
Exact Mass584.41
IUPAC Name5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
SMILESCOC(=O)[C@]12CCC(C)(C)CC1=C1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H56O6/c1-31(2)18-20-36(30(40)41-8)21-19-34(6)23(24(36)22-31)12-13-26-33(5)16-15-27(42-29(39)11-9-10-28(37)38)32(3,4)25(33)14-17-35(26,34)7/h25-27H,9-22H2,1-8H3,(H,37,38)/t25?,26-,27+,33+,34-,35-,36+/m1/s1
InChIKeyQEOROOHAJOLELT-GAHQBPCHSA-N
XLogP8.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(4aS,6aS,6bR,10S,12aR)-10-(3-carboxypropanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
CID 145092643
[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate
CID 10724071
2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155446162
5-[[(3S,6aR,6bS,8aS,14bR)-8a-(3-carboxypropylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
CID 155923840
2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155446651
6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-(5-carboxypentanoyloxy)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-oxohexanoic acid
CID 10842424
(4aS,6aR,6aS,6bR,8aR,10S,12aR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxamide
CID 155446165
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 101015574
[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] decanoate
CID 102145946
[(3S,6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] tridecanoate
CID 10032065
[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123646270
(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
CID 124540685

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid (CID 145092639) is 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid is COC(=O)[C@]12CCC(C)(C)CC1=C1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid?
The InChIKey is QEOROOHAJOLELT-GAHQBPCHSA-N. The full InChI is InChI=1S/C36H56O6/c1-31(2)18-20-36(30(40)41-8)21-19-34(6)23(24(36)22-31)12-13-26-33(5)16-15-27(42-29(39)11-9-10-28(37)38)32(3,4)25(33)14-17-35(26,34)7/h25-27H,9-22H2,1-8H3,(H,37,38)/t25?,26-,27+,33+,34-,35-,36+/m1/s1.
What are the key properties of 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid?
5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid has a molecular weight of 584.84 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 145092639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).