[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate

C35H60O2 — CID 162980794

IUPAC[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H60O2/c1-23(11-10-22-37-25(3)36)26-15-19-32(6)27(26)16-20-34(8)29(32)12-13-30-33(7)18-14-24(2)31(4,5)28(33)17-21-35(30,34)9/h23-24,26-30H,10-22H2,1-9H3/t23-,24-,26-,27+,28+,29-,30-,32+,33+,34-,35-/m1/s1
InChIKeyFQWUCHINCULPHC-KCNRFGDESA-N
MW512.86 g/mol
LogP9.70
Rot. Bonds5

About [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate

[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate (PubChem CID 162980794) has the molecular formula C35H60O2 and a molecular weight of 512.86 g/mol. Its IUPAC name is [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate
PubChem CID162980794
Molecular FormulaC35H60O2
Molecular Weight512.86 g/mol
Exact Mass512.46
IUPAC Name[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H60O2/c1-23(11-10-22-37-25(3)36)26-15-19-32(6)27(26)16-20-34(8)29(32)12-13-30-33(7)18-14-24(2)31(4,5)28(33)17-21-35(30,34)9/h23-24,26-30H,10-22H2,1-9H3/t23-,24-,26-,27+,28+,29-,30-,32+,33+,34-,35-/m1/s1
InChIKeyFQWUCHINCULPHC-KCNRFGDESA-N
XLogP9.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate with MolForge

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Related Compounds

7-(5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)octan-2-one
CID 162986264
[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate
CID 162872022
(3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
CID 11972559
7-[(3R,5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-aminooctane-2,3,4-triol
CID 177394569
(2R,3R,4S)-5-[3-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]butyl]oxolane-2,3,4-triol
CID 90658568
(3R,3aR,5aR,5bR,13bS)-3-[(2S)-hexan-2-yl]-5a,5b,8,8,13b-pentamethyl-2,3,3a,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene
CID 91752352
[(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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-3a-yl]methyl acetate
CID 11944896
2-[(5aR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-oxoacetic acid
CID 163733284
(1S)-1-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanol
CID 162886784
acetyloxymethyl (1S,3aS,5aR,5bR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 89199935
[2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate
CID 101274331
[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101239055

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate?
The IUPAC name of [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate (CID 162980794) is [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate.
What is the SMILES notation for [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate?
The canonical SMILES for [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate is CC(=O)OCCC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate?
The InChIKey is FQWUCHINCULPHC-KCNRFGDESA-N. The full InChI is InChI=1S/C35H60O2/c1-23(11-10-22-37-25(3)36)26-15-19-32(6)27(26)16-20-34(8)29(32)12-13-30-33(7)18-14-24(2)31(4,5)28(33)17-21-35(30,34)9/h23-24,26-30H,10-22H2,1-9H3/t23-,24-,26-,27+,28+,29-,30-,32+,33+,34-,35-/m1/s1.
What are the key properties of [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate?
[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate has a molecular weight of 512.86 g/mol, XLogP of 9.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate is sourced from PubChem (CID 162980794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).