[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate

C47H80O5 — CID 68661906

IUPAC[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@H](CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)OC(C)=O
InChIInChI=1S/C47H80O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-35(51-34(3)49)32-41(50)52-40-26-28-45(7)38(43(40,4)5)25-29-47(9)39(45)23-22-37-42-36(33(2)48)24-27-44(42,6)30-31-46(37,47)8/h35-40,42H,10-32H2,1-9H3/t35-,36+,37-,38+,39-,40+,42-,44-,45+,46-,47-/m1/s1
InChIKeyQOUAAFGNWCICTB-RXGPGQTPSA-N
MW725.15 g/mol
LogP12.61
Rot. Bonds17

About [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate (PubChem CID 68661906) has the molecular formula C47H80O5 and a molecular weight of 725.15 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate.

Molecular Properties

Compound Name[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate
PubChem CID68661906
Molecular FormulaC47H80O5
Molecular Weight725.15 g/mol
Exact Mass724.60
IUPAC Name[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@H](CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)OC(C)=O
InChIInChI=1S/C47H80O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-35(51-34(3)49)32-41(50)52-40-26-28-45(7)38(43(40,4)5)25-29-47(9)39(45)23-22-37-42-36(33(2)48)24-27-44(42,6)30-31-46(37,47)8/h35-40,42H,10-32H2,1-9H3/t35-,36+,37-,38+,39-,40+,42-,44-,45+,46-,47-/m1/s1
InChIKeyQOUAAFGNWCICTB-RXGPGQTPSA-N
XLogP12.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.15
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate?
The IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate (CID 68661906) is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate.
What is the SMILES notation for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate?
The canonical SMILES for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate is CCCCCCCCCCCCC[C@H](CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)OC(C)=O.
What is the InChIKey of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate?
The InChIKey is QOUAAFGNWCICTB-RXGPGQTPSA-N. The full InChI is InChI=1S/C47H80O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-35(51-34(3)49)32-41(50)52-40-26-28-45(7)38(43(40,4)5)25-29-47(9)39(45)23-22-37-42-36(33(2)48)24-27-44(42,6)30-31-46(37,47)8/h35-40,42H,10-32H2,1-9H3/t35-,36+,37-,38+,39-,40+,42-,44-,45+,46-,47-/m1/s1.
What are the key properties of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate?
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate has a molecular weight of 725.15 g/mol, XLogP of 12.61, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (3R)-3-acetyloxyhexadecanoate is sourced from PubChem (CID 68661906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).