(2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid

C41H59NO5 — CID 11319723

IUPAC(2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C
InChIInChI=1S/C41H59NO5/c1-25-23-37(5)20-19-36(4,34(47)42-27(33(45)46)21-26-13-11-10-12-14-26)24-40(37,8)30-22-28(43)32-38(6)17-16-31(44)35(2,3)29(38)15-18-39(32,7)41(25,30)9/h10-14,22,25,27,29,31-32,44H,15-21,23-24H2,1-9H3,(H,42,47)(H,45,46)/t25-,27+,29-,31-,32+,36-,37+,38-,39+,40-,41+/m0/s1
InChIKeyJUNGTNHTGUINCM-PJGSTNTHSA-N
MW645.93 g/mol
LogP7.78
Rot. Bonds5

About (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 11319723) has the molecular formula C41H59NO5 and a molecular weight of 645.93 g/mol. Its IUPAC name is (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID11319723
Molecular FormulaC41H59NO5
Molecular Weight645.93 g/mol
Exact Mass645.44
IUPAC Name(2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C
InChIInChI=1S/C41H59NO5/c1-25-23-37(5)20-19-36(4,34(47)42-27(33(45)46)21-26-13-11-10-12-14-26)24-40(37,8)30-22-28(43)32-38(6)17-16-31(44)35(2,3)29(38)15-18-39(32,7)41(25,30)9/h10-14,22,25,27,29,31-32,44H,15-21,23-24H2,1-9H3,(H,42,47)(H,45,46)/t25-,27+,29-,31-,32+,36-,37+,38-,39+,40-,41+/m0/s1
InChIKeyJUNGTNHTGUINCM-PJGSTNTHSA-N
XLogP7.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.93
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid (CID 11319723) is (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid is C[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C.
What is the InChIKey of (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is JUNGTNHTGUINCM-PJGSTNTHSA-N. The full InChI is InChI=1S/C41H59NO5/c1-25-23-37(5)20-19-36(4,34(47)42-27(33(45)46)21-26-13-11-10-12-14-26)24-40(37,8)30-22-28(43)32-38(6)17-16-31(44)35(2,3)29(38)15-18-39(32,7)41(25,30)9/h10-14,22,25,27,29,31-32,44H,15-21,23-24H2,1-9H3,(H,42,47)(H,45,46)/t25-,27+,29-,31-,32+,36-,37+,38-,39+,40-,41+/m0/s1.
What are the key properties of (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 645.93 g/mol, XLogP of 7.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6,6a,6b,9,9,12a,14b-nonamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11319723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).