(2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid

C36H60N2O4 — CID 86574227

IUPAC(2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid
SMILESCC1(C)CC[C@]2(C(=O)NCCCC[C@H](N)C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C36H60N2O4/c1-31(2)17-19-36(30(42)38-21-9-8-10-25(37)29(40)41)20-18-34(6)23(24(36)22-31)11-12-27-33(5)15-14-28(39)32(3,4)26(33)13-16-35(27,34)7/h11,24-28,39H,8-10,12-22,37H2,1-7H3,(H,38,42)(H,40,41)/t24?,25-,26?,27?,28-,33-,34+,35+,36-/m0/s1
InChIKeyGDHAKTZWHWJXGQ-CCNXUDCPSA-N
MW584.89 g/mol
LogP6.85
Rot. Bonds7

About (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid

(2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid (PubChem CID 86574227) has the molecular formula C36H60N2O4 and a molecular weight of 584.89 g/mol. Its IUPAC name is (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid
PubChem CID86574227
Molecular FormulaC36H60N2O4
Molecular Weight584.89 g/mol
Exact Mass584.46
IUPAC Name(2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid
SMILESCC1(C)CC[C@]2(C(=O)NCCCC[C@H](N)C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C36H60N2O4/c1-31(2)17-19-36(30(42)38-21-9-8-10-25(37)29(40)41)20-18-34(6)23(24(36)22-31)11-12-27-33(5)15-14-28(39)32(3,4)26(33)13-16-35(27,34)7/h11,24-28,39H,8-10,12-22,37H2,1-7H3,(H,38,42)(H,40,41)/t24?,25-,26?,27?,28-,33-,34+,35+,36-/m0/s1
InChIKeyGDHAKTZWHWJXGQ-CCNXUDCPSA-N
XLogP6.85
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid with MolForge

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 155446723
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 155530629
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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;(4aS,6aS,6bR,9R,10S,12aR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 159422450
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 122195931
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
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
(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-[[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
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
[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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid?
The IUPAC name of (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid (CID 86574227) is (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid.
What is the SMILES notation for (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid?
The canonical SMILES for (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid is CC1(C)CC[C@]2(C(=O)NCCCC[C@H](N)C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid?
The InChIKey is GDHAKTZWHWJXGQ-CCNXUDCPSA-N. The full InChI is InChI=1S/C36H60N2O4/c1-31(2)17-19-36(30(42)38-21-9-8-10-25(37)29(40)41)20-18-34(6)23(24(36)22-31)11-12-27-33(5)15-14-28(39)32(3,4)26(33)13-16-35(27,34)7/h11,24-28,39H,8-10,12-22,37H2,1-7H3,(H,38,42)(H,40,41)/t24?,25-,26?,27?,28-,33-,34+,35+,36-/m0/s1.
What are the key properties of (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid?
(2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid has a molecular weight of 584.89 g/mol, XLogP of 6.85, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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]-2-aminohexanoic acid is sourced from PubChem (CID 86574227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).