(3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

C32H52O5 — CID 162959257

IUPAC(3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](C(C)(C)O)CC[C@]2(C)[C@@H]2CC[C@H]3[C@@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]12C
InChIInChI=1S/C32H52O5/c1-19(33)37-25-18-21-20(27(2,3)36)12-16-28(21,4)24-11-10-23-29(5)14-9-15-30(6,26(34)35)22(29)13-17-31(23,7)32(24,25)8/h20-25,36H,9-18H2,1-8H3,(H,34,35)/t20-,21-,22+,23-,24-,25-,28-,29-,30-,31+,32-/m0/s1
InChIKeySHHHTSIEZVKYKJ-ZYIASJDZSA-N
MW516.76 g/mol
LogP6.86
Rot. Bonds3

About (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

(3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid (PubChem CID 162959257) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
PubChem CID162959257
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name(3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](C(C)(C)O)CC[C@]2(C)[C@@H]2CC[C@H]3[C@@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]12C
InChIInChI=1S/C32H52O5/c1-19(33)37-25-18-21-20(27(2,3)36)12-16-28(21,4)24-11-10-23-29(5)14-9-15-30(6,26(34)35)22(29)13-17-31(23,7)32(24,25)8/h20-25,36H,9-18H2,1-8H3,(H,34,35)/t20-,21-,22+,23-,24-,25-,28-,29-,30-,31+,32-/m0/s1
InChIKeySHHHTSIEZVKYKJ-ZYIASJDZSA-N
XLogP6.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid with MolForge

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Related Compounds

[5-hydroxy-3-(2-hydroxypropan-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]chrysen-9-yl] acetate
CID 76537841
methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate
CID 163012469
(1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid
CID 163113036
(1R,4R,5S,9R,13S,14S)-14-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23857578
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-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] acetate
CID 15819211
(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 162978269
(3R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-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]chrysen-9-ol
CID 163049113
(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-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]chrysen-9-ol
CID 101277263
(1'R,2S,4'S,5'R,9'S,10'S,13'R,15'R)-15'-acetyloxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162870446
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162896313
16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162988179

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid?
The IUPAC name of (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid (CID 162959257) is (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid.
What is the SMILES notation for (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid?
The canonical SMILES for (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid is CC(=O)O[C@H]1C[C@H]2[C@@H](C(C)(C)O)CC[C@]2(C)[C@@H]2CC[C@H]3[C@@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]12C.
What is the InChIKey of (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid?
The InChIKey is SHHHTSIEZVKYKJ-ZYIASJDZSA-N. The full InChI is InChI=1S/C32H52O5/c1-19(33)37-25-18-21-20(27(2,3)36)12-16-28(21,4)24-11-10-23-29(5)14-9-15-30(6,26(34)35)22(29)13-17-31(23,7)32(24,25)8/h20-25,36H,9-18H2,1-8H3,(H,34,35)/t20-,21-,22+,23-,24-,25-,28-,29-,30-,31+,32-/m0/s1.
What are the key properties of (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid?
(3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid has a molecular weight of 516.76 g/mol, XLogP of 6.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5S,5aR,5bR,7aR,8S,11aR,11bS,13aS,13bS)-5-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid is sourced from PubChem (CID 162959257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).