[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate

C32H52O4 — CID 22216282

IUPAC[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@H]3[C@H](C(C)(C)O)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12
InChIInChI=1S/C32H52O4/c1-19(33)36-22-18-21-25-20(28(4,5)35)10-13-29(25,6)16-17-31(21,8)32(9)15-11-23-27(2,3)24(34)12-14-30(23,7)26(22)32/h20-23,25-26,35H,10-18H2,1-9H3/t20-,21-,22?,23+,25-,26-,29-,30+,31-,32-/m1/s1
InChIKeyWSJJDRHLAGCISU-WKKLODGFSA-N
MW500.76 g/mol
LogP6.97
Rot. Bonds2

About [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate

[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate (PubChem CID 22216282) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate
PubChem CID22216282
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@H]3[C@H](C(C)(C)O)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12
InChIInChI=1S/C32H52O4/c1-19(33)36-22-18-21-25-20(28(4,5)35)10-13-29(25,6)16-17-31(21,8)32(9)15-11-23-27(2,3)24(34)12-14-30(23,7)26(22)32/h20-23,25-26,35H,10-18H2,1-9H3/t20-,21-,22?,23+,25-,26-,29-,30+,31-,32-/m1/s1
InChIKeyWSJJDRHLAGCISU-WKKLODGFSA-N
XLogP6.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate with MolForge

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Related Compounds

[(8R,9R,10S,11R,13S,14S,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 91184313
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028
[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate
CID 10626065
(3aS,5aR,5bR,11aR)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 146160206
[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate
CID 162893200
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 7092729
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
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(1R,2R,5S,8S,10R,14R,15R)-8-(2-hydroxypropan-2-yl)-1,2,5,15,19,19-hexamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one
CID 11340099
1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 162989730
(8R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159797203
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-oxohept-4-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162859086

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate?
The IUPAC name of [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate (CID 22216282) is [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate.
What is the SMILES notation for [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate?
The canonical SMILES for [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate is CC(=O)OC1C[C@@H]2[C@H]3[C@H](C(C)(C)O)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12.
What is the InChIKey of [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate?
The InChIKey is WSJJDRHLAGCISU-WKKLODGFSA-N. The full InChI is InChI=1S/C32H52O4/c1-19(33)36-22-18-21-25-20(28(4,5)35)10-13-29(25,6)16-17-31(21,8)32(9)15-11-23-27(2,3)24(34)12-14-30(23,7)26(22)32/h20-23,25-26,35H,10-18H2,1-9H3/t20-,21-,22?,23+,25-,26-,29-,30+,31-,32-/m1/s1.
What are the key properties of [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate?
[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate has a molecular weight of 500.76 g/mol, XLogP of 6.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate is sourced from PubChem (CID 22216282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).