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

C43H68N2O8 — CID 155540915

IUPAC5-[[(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
SMILESCC1(C)CC[C@]2(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C43H68N2O8/c1-38(2)21-23-43(37(52)44-25-10-8-9-12-33(46)45-27-35(49)50)24-22-41(6)28(29(43)26-38)15-16-31-40(5)19-18-32(53-36(51)14-11-13-34(47)48)39(3,4)30(40)17-20-42(31,41)7/h15,29-32H,8-14,16-27H2,1-7H3,(H,44,52)(H,45,46)(H,47,48)(H,49,50)/t29-,30-,31+,32-,40-,41+,42+,43-/m0/s1
InChIKeyDYBHWLIWQNWVHI-BXSQRKAGSA-N
MW741.02 g/mol
LogP7.83
Rot. Bonds14

About 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

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 (PubChem CID 155540915) has the molecular formula C43H68N2O8 and a molecular weight of 741.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID155540915
Molecular FormulaC43H68N2O8
Molecular Weight741.02 g/mol
Exact Mass740.50
IUPAC Name5-[[(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
SMILESCC1(C)CC[C@]2(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C43H68N2O8/c1-38(2)21-23-43(37(52)44-25-10-8-9-12-33(46)45-27-35(49)50)24-22-41(6)28(29(43)26-38)15-16-31-40(5)19-18-32(53-36(51)14-11-13-34(47)48)39(3,4)30(40)17-20-42(31,41)7/h15,29-32H,8-14,16-27H2,1-7H3,(H,44,52)(H,45,46)(H,47,48)(H,49,50)/t29-,30-,31+,32-,40-,41+,42+,43-/m0/s1
InChIKeyDYBHWLIWQNWVHI-BXSQRKAGSA-N
XLogP7.83
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.02
LogP ≤ 57.83
H-Bond Donors ≤ 54
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 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 with MolForge

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Related Compounds

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
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
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
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
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,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-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 44570744
(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
(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
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
(2S)-2-[11-[[(4aS,6aS,6bR,10S,12aR)-10-acetyloxy-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 155924603
5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]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]-3,3-dimethyl-5-oxopentanoic acid
CID 155925745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is DYBHWLIWQNWVHI-BXSQRKAGSA-N. The full InChI is InChI=1S/C43H68N2O8/c1-38(2)21-23-43(37(52)44-25-10-8-9-12-33(46)45-27-35(49)50)24-22-41(6)28(29(43)26-38)15-16-31-40(5)19-18-32(53-36(51)14-11-13-34(47)48)39(3,4)30(40)17-20-42(31,41)7/h15,29-32H,8-14,16-27H2,1-7H3,(H,44,52)(H,45,46)(H,47,48)(H,49,50)/t29-,30-,31+,32-,40-,41+,42+,43-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 741.02 g/mol, XLogP of 7.83, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155540915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).