5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C39H61NO4 — CID 126757879

IUPAC5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@H]2[C@H]4CCC[C@]4(CCn4cccc4)CC[C@]23C)C1(C)C
InChIInChI=1S/C39H61NO4/c1-34(2,25-32(41)42)26-33(43)44-31-15-17-36(5)29(35(31,3)4)14-18-38(7)30(36)13-12-27-28-11-10-16-39(28,20-19-37(27,38)6)21-24-40-22-8-9-23-40/h8-9,22-23,27-31H,10-21,24-26H2,1-7H3,(H,41,42)/t27-,28-,29?,30?,31+,36+,37-,38-,39-/m1/s1
InChIKeyWCSFNHAFGAKZMN-PDDWYUJLSA-N
MW607.92 g/mol
LogP9.54
Rot. Bonds8

About 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 126757879) has the molecular formula C39H61NO4 and a molecular weight of 607.92 g/mol. Its IUPAC name is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID126757879
Molecular FormulaC39H61NO4
Molecular Weight607.92 g/mol
Exact Mass607.46
IUPAC Name5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@H]2[C@H]4CCC[C@]4(CCn4cccc4)CC[C@]23C)C1(C)C
InChIInChI=1S/C39H61NO4/c1-34(2,25-32(41)42)26-33(43)44-31-15-17-36(5)29(35(31,3)4)14-18-38(7)30(36)13-12-27-28-11-10-16-39(28,20-19-37(27,38)6)21-24-40-22-8-9-23-40/h8-9,22-23,27-31H,10-21,24-26H2,1-7H3,(H,41,42)/t27-,28-,29?,30?,31+,36+,37-,38-,39-/m1/s1
InChIKeyWCSFNHAFGAKZMN-PDDWYUJLSA-N
XLogP9.54
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.92
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 126758219
5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-[cyclopropyl(methyl)amino]propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 126758049
5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 126757878
5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 126756885
5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 126758201
5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 126757914
5-[[(1R,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 88577712
5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(2-thiomorpholin-4-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane
CID 143669423
5-[[(1R,3aR,5aR,5bR,11aR,13aR)-3a-[2-[2-hydroxyethyl(methyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 143669509
5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 143669550
5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[cyclopropyl(propyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 143669569
5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 143669328

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 126757879) is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@H]2[C@H]4CCC[C@]4(CCn4cccc4)CC[C@]23C)C1(C)C.
What is the InChIKey of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is WCSFNHAFGAKZMN-PDDWYUJLSA-N. The full InChI is InChI=1S/C39H61NO4/c1-34(2,25-32(41)42)26-33(43)44-31-15-17-36(5)29(35(31,3)4)14-18-38(7)30(36)13-12-27-28-11-10-16-39(28,20-19-37(27,38)6)21-24-40-22-8-9-23-40/h8-9,22-23,27-31H,10-21,24-26H2,1-7H3,(H,41,42)/t27-,28-,29?,30?,31+,36+,37-,38-,39-/m1/s1.
What are the key properties of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 607.92 g/mol, XLogP of 9.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 126757879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).