benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C37H54O4 — CID 144917958

IUPACbenzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESCC(C=O)C1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C37H54O4/c1-24(22-38)26-14-19-37(32(40)41-23-25-10-8-7-9-11-25)21-20-35(5)27(31(26)37)12-13-29-34(4)17-16-30(39)33(2,3)28(34)15-18-36(29,35)6/h7-11,22,24,26-31,39H,12-21,23H2,1-6H3/t24?,26?,27?,28?,29?,30-,31?,34+,35-,36-,37+/m1/s1
InChIKeyDAJJRELHKUEFKD-JZLJASBDSA-N
MW562.84 g/mol
LogP8.01
Rot. Bonds5

About benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 144917958) has the molecular formula C37H54O4 and a molecular weight of 562.84 g/mol. Its IUPAC name is benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
PubChem CID144917958
Molecular FormulaC37H54O4
Molecular Weight562.84 g/mol
Exact Mass562.40
IUPAC Namebenzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESCC(C=O)C1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C37H54O4/c1-24(22-38)26-14-19-37(32(40)41-23-25-10-8-7-9-11-25)21-20-35(5)27(31(26)37)12-13-29-34(4)17-16-30(39)33(2,3)28(34)15-18-36(29,35)6/h7-11,22,24,26-31,39H,12-21,23H2,1-6H3/t24?,26?,27?,28?,29?,30-,31?,34+,35-,36-,37+/m1/s1
InChIKeyDAJJRELHKUEFKD-JZLJASBDSA-N
XLogP8.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate with MolForge

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Related Compounds

benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90338165
benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 144917844
methyl 9-hydroxy-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]chrysene-3a-carboxylate
CID 123242882
benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 45139148
benzyl (2R,17R,18R,21S,24S)-2,13,13,17,18-pentamethyl-24-propan-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylate
CID 11527388
2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 10145107
(2-methoxy-2-oxoethyl) (5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 42615632
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate
CID 46906213
CID 158321893
CID 158321893
prop-2-enyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate
CID 25018707
prop-2-enyl (3aS,5aR,5bR,9S,11aR)-9-hydroxy-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]chrysene-3a-carboxylate
CID 158195703
[1-(4-phenylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate
CID 127026726

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 144917958) is benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is CC(C=O)C1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is DAJJRELHKUEFKD-JZLJASBDSA-N. The full InChI is InChI=1S/C37H54O4/c1-24(22-38)26-14-19-37(32(40)41-23-25-10-8-7-9-11-25)21-20-35(5)27(31(26)37)12-13-29-34(4)17-16-30(39)33(2,3)28(34)15-18-36(29,35)6/h7-11,22,24,26-31,39H,12-21,23H2,1-6H3/t24?,26?,27?,28?,29?,30-,31?,34+,35-,36-,37+/m1/s1.
What are the key properties of benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?
benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 562.84 g/mol, XLogP of 8.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 144917958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).