[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate

C34H53NO4 — CID 159630498

IUPAC[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@]2(C)CC[C@@H]2C4=C(C(C)C)C(=O)C[C@]4(C(=O)CN)CC[C@]23C)C1(C)C
InChIInChI=1S/C34H53NO4/c1-20(2)27-23(37)18-34(25(38)19-35)17-16-30(6)22(28(27)34)10-14-33(9)31(7)13-12-26(39-21(3)36)29(4,5)24(31)11-15-32(30,33)8/h20,22,24,26H,10-19,35H2,1-9H3/t22-,24+,26+,30-,31+,32+,33-,34+/m1/s1
InChIKeyUUVHBTLTWPUQBC-BXJPKFFZSA-N
MW539.80 g/mol
LogP6.82
Rot. Bonds4

About [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate

[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate (PubChem CID 159630498) has the molecular formula C34H53NO4 and a molecular weight of 539.80 g/mol. Its IUPAC name is [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
PubChem CID159630498
Molecular FormulaC34H53NO4
Molecular Weight539.80 g/mol
Exact Mass539.40
IUPAC Name[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@]2(C)CC[C@@H]2C4=C(C(C)C)C(=O)C[C@]4(C(=O)CN)CC[C@]23C)C1(C)C
InChIInChI=1S/C34H53NO4/c1-20(2)27-23(37)18-34(25(38)19-35)17-16-30(6)22(28(27)34)10-14-33(9)31(7)13-12-26(39-21(3)36)29(4,5)24(31)11-15-32(30,33)8/h20,22,24,26H,10-19,35H2,1-9H3/t22-,24+,26+,30-,31+,32+,33-,34+/m1/s1
InChIKeyUUVHBTLTWPUQBC-BXJPKFFZSA-N
XLogP6.82
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate with MolForge

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Related Compounds

[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 143827064
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[3-(4-methoxyphenyl)propanoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206802
2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
CID 91276936
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpyrimidin-2-yl)acetyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206735
[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(4-chlorophenyl)methylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 70995193
[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 142285470
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(4-aminobutanoyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;hydrochloride
CID 157406123
[(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 145155456
[(3aR,5aR,5bR,9S,11aR)-3a-(cyclopropylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206390
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 139355311
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 58206611
methyl (3aR,5aR,5bR,9S,11aR)-9-[4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
CID 58422915

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate (CID 159630498) is [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@]2(C)CC[C@@H]2C4=C(C(C)C)C(=O)C[C@]4(C(=O)CN)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is UUVHBTLTWPUQBC-BXJPKFFZSA-N. The full InChI is InChI=1S/C34H53NO4/c1-20(2)27-23(37)18-34(25(38)19-35)17-16-30(6)22(28(27)34)10-14-33(9)31(7)13-12-26(39-21(3)36)29(4,5)24(31)11-15-32(30,33)8/h20,22,24,26H,10-19,35H2,1-9H3/t22-,24+,26+,30-,31+,32+,33-,34+/m1/s1.
What are the key properties of [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 539.80 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 159630498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).