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

C42H66O8 — CID 10842424

IUPAC6-[[(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
SMILESCC1(C)C[C@@H](OC(=O)CCCCC(=O)O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C42H66O8/c1-37(2)25-28-27-17-18-30-40(6)21-20-31(49-35(47)15-11-9-13-33(43)44)38(3,4)29(40)19-22-42(30,8)41(27,7)24-23-39(28,5)32(26-37)50-36(48)16-12-10-14-34(45)46/h17,28-32H,9-16,18-26H2,1-8H3,(H,43,44)(H,45,46)/t28-,29-,30+,31-,32+,39+,40-,41+,42+/m0/s1
InChIKeyIXTIUCIHSJATKQ-YZIRFBHVSA-N
MW698.98 g/mol
LogP9.53
Rot. Bonds12

About 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

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 (PubChem CID 10842424) has the molecular formula C42H66O8 and a molecular weight of 698.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID10842424
Molecular FormulaC42H66O8
Molecular Weight698.98 g/mol
Exact Mass698.48
IUPAC Name6-[[(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
SMILESCC1(C)C[C@@H](OC(=O)CCCCC(=O)O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C42H66O8/c1-37(2)25-28-27-17-18-30-40(6)21-20-31(49-35(47)15-11-9-13-33(43)44)38(3,4)29(40)19-22-42(30,8)41(27,7)24-23-39(28,5)32(26-37)50-36(48)16-12-10-14-34(45)46/h17,28-32H,9-16,18-26H2,1-8H3,(H,43,44)(H,45,46)/t28-,29-,30+,31-,32+,39+,40-,41+,42+/m0/s1
InChIKeyIXTIUCIHSJATKQ-YZIRFBHVSA-N
XLogP9.53
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.98
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-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] hexanoate
CID 162891380
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-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] tetracosanoate
CID 102058237
[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-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] docosanoate
CID 162933013
[(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
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
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 145092657
6-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid
CID 155554895
(10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl) acetate
CID 162943238
(10-hexadecanoyloxy-8-hydroxy-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) hexadecanoate
CID 162981237
[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] propanoate
CID 20696446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C[C@@H](OC(=O)CCCCC(=O)O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is IXTIUCIHSJATKQ-YZIRFBHVSA-N. The full InChI is InChI=1S/C42H66O8/c1-37(2)25-28-27-17-18-30-40(6)21-20-31(49-35(47)15-11-9-13-33(43)44)38(3,4)29(40)19-22-42(30,8)41(27,7)24-23-39(28,5)32(26-37)50-36(48)16-12-10-14-34(45)46/h17,28-32H,9-16,18-26H2,1-8H3,(H,43,44)(H,45,46)/t28-,29-,30+,31-,32+,39+,40-,41+,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 698.98 g/mol, XLogP of 9.53, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10842424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).