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

C39H61NO7 — CID 155923840

IUPAC5-[[(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
SMILESCC1(C)CC[C@]2(C(=O)NCCCC(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C39H61NO7/c1-34(2)19-21-39(33(46)40-23-9-11-31(43)44)22-20-37(6)25(26(39)24-34)13-14-28-36(5)17-16-29(47-32(45)12-8-10-30(41)42)35(3,4)27(36)15-18-38(28,37)7/h13,26-29H,8-12,14-24H2,1-7H3,(H,40,46)(H,41,42)(H,43,44)/t26?,27?,28?,29-,36-,37+,38+,39-/m0/s1
InChIKeyCLDULSYHLJMJDQ-LXHXHTFASA-N
MW655.92 g/mol
LogP7.94
Rot. Bonds10

About 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

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 (PubChem CID 155923840) has the molecular formula C39H61NO7 and a molecular weight of 655.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID155923840
Molecular FormulaC39H61NO7
Molecular Weight655.92 g/mol
Exact Mass655.44
IUPAC Name5-[[(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
SMILESCC1(C)CC[C@]2(C(=O)NCCCC(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C39H61NO7/c1-34(2)19-21-39(33(46)40-23-9-11-31(43)44)22-20-37(6)25(26(39)24-34)13-14-28-36(5)17-16-29(47-32(45)12-8-10-30(41)42)35(3,4)27(36)15-18-38(28,37)7/h13,26-29H,8-12,14-24H2,1-7H3,(H,40,46)(H,41,42)(H,43,44)/t26?,27?,28?,29-,36-,37+,38+,39-/m0/s1
InChIKeyCLDULSYHLJMJDQ-LXHXHTFASA-N
XLogP7.94
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.92
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[6-(carboxymethylamino)-6-oxohexyl]carbamoyl]-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 155540915
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]-3,3-dimethyl-5-oxopentanoic acid
CID 155925337
5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]carbamoyl]-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 155923854
11-[[(4aS,6aS,6bR,12aR)-10-(3-carboxy-3-methylbutanoyl)oxy-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]undecanoic acid
CID 58618984
2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-butanoyloxy-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]undecanoylamino]acetic acid
CID 155923931
(2S)-2-[11-[[(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]undecanoylamino]propanoic acid
CID 155564358
(2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-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]hexanoylamino]propanoic acid
CID 155924602
[8a-(2-hydroxyethylcarbamoyl)-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] acetate
CID 123873936
[(3R,4aS,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[2-(dimethylamino)ethylcarbamoyl]-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] acetate
CID 98551780
[(3R,4aS,6aR,6bR,8aS,12aR,14aR,14bS)-8a-[2-(dimethylamino)ethylcarbamoyl]-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] acetate
CID 98551772
2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-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]undecanoylamino]acetic acid
CID 155925617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC[C@]2(C(=O)NCCCC(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of 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?
The InChIKey is CLDULSYHLJMJDQ-LXHXHTFASA-N. The full InChI is InChI=1S/C39H61NO7/c1-34(2)19-21-39(33(46)40-23-9-11-31(43)44)22-20-37(6)25(26(39)24-34)13-14-28-36(5)17-16-29(47-32(45)12-8-10-30(41)42)35(3,4)27(36)15-18-38(28,37)7/h13,26-29H,8-12,14-24H2,1-7H3,(H,40,46)(H,41,42)(H,43,44)/t26?,27?,28?,29-,36-,37+,38+,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 655.92 g/mol, XLogP of 7.94, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155923840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).