5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid

C30H41NO7 — CID 59624231

IUPAC5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
SMILESCc1cc(OC(=O)CCC(NC(=O)CC(=O)O)C(=O)O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C30H41NO7/c1-17-13-19(38-25(35)8-7-20(27(36)37)31-23(32)16-24(33)34)14-18-15-22-29(4)11-6-10-28(2,3)21(29)9-12-30(22,5)26(17)18/h13-14,20-22H,6-12,15-16H2,1-5H3,(H,31,32)(H,33,34)(H,36,37)/t20?,21?,22-,29+,30?/m1/s1
InChIKeyTUIUEYGCWBWJTO-WMPBGGBOSA-N
MW527.66 g/mol
LogP4.78
Rot. Bonds8

About 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid

5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid (PubChem CID 59624231) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
PubChem CID59624231
Molecular FormulaC30H41NO7
Molecular Weight527.66 g/mol
Exact Mass527.29
IUPAC Name5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
SMILESCc1cc(OC(=O)CCC(NC(=O)CC(=O)O)C(=O)O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C30H41NO7/c1-17-13-19(38-25(35)8-7-20(27(36)37)31-23(32)16-24(33)34)14-18-15-22-29(4)11-6-10-28(2,3)21(29)9-12-30(22,5)26(17)18/h13-14,20-22H,6-12,15-16H2,1-5H3,(H,31,32)(H,33,34)(H,36,37)/t20?,21?,22-,29+,30?/m1/s1
InChIKeyTUIUEYGCWBWJTO-WMPBGGBOSA-N
XLogP4.78
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid (CID 59624231) is 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid is Cc1cc(OC(=O)CCC(NC(=O)CC(=O)O)C(=O)O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2.
What is the InChIKey of 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?
The InChIKey is TUIUEYGCWBWJTO-WMPBGGBOSA-N. The full InChI is InChI=1S/C30H41NO7/c1-17-13-19(38-25(35)8-7-20(27(36)37)31-23(32)16-24(33)34)14-18-15-22-29(4)11-6-10-28(2,3)21(29)9-12-30(22,5)26(17)18/h13-14,20-22H,6-12,15-16H2,1-5H3,(H,31,32)(H,33,34)(H,36,37)/t20?,21?,22-,29+,30?/m1/s1.
What are the key properties of 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?
5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid has a molecular weight of 527.66 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 59624231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).