(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

C32H56 — CID 91752352

IUPAC(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
SMILESCCCC[C@H](C)[C@H]1CC[C@]2(C)C3CCC4C5CCCC(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@H]12
InChIInChI=1S/C32H56/c1-8-9-11-22(2)23-15-19-30(5)26(23)17-21-32(7)28(30)14-13-27-24-12-10-18-29(3,4)25(24)16-20-31(27,32)6/h22-28H,8-21H2,1-7H3/t22-,23+,24?,25?,26+,27?,28?,30-,31+,32+/m0/s1
InChIKeyXCRHOWRYNNGKCR-LYUWTSGXSA-N
MW440.80 g/mol
LogP9.91
Rot. Bonds4

About (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

(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 (PubChem CID 91752352) has the molecular formula C32H56 and a molecular weight of 440.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91752352
Molecular FormulaC32H56
Molecular Weight440.80 g/mol
Exact Mass440.44
IUPAC Name(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
SMILESCCCC[C@H](C)[C@H]1CC[C@]2(C)C3CCC4C5CCCC(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@H]12
InChIInChI=1S/C32H56/c1-8-9-11-22(2)23-15-19-30(5)26(23)17-21-32(7)28(30)14-13-27-24-12-10-18-29(3,4)25(24)16-20-31(27,32)6/h22-28H,8-21H2,1-7H3/t22-,23+,24?,25?,26+,27?,28?,30-,31+,32+/m0/s1
InChIKeyXCRHOWRYNNGKCR-LYUWTSGXSA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (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 with MolForge

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Related Compounds

(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-(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
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
(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
(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
2-[13b-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol
CID 162878447
[(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
(5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 100925508
(3R,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3-ethyl-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 124936291
(3R,3aR,5aR,5bR,11aS,13bS)-3-ethyl-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 91747701
(4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene
CID 15060601
(2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
CID 162873920

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](C)[C@H]1CC[C@]2(C)C3CCC4C5CCCC(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@H]12.
What is the InChIKey of (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?
The InChIKey is XCRHOWRYNNGKCR-LYUWTSGXSA-N. The full InChI is InChI=1S/C32H56/c1-8-9-11-22(2)23-15-19-30(5)26(23)17-21-32(7)28(30)14-13-27-24-12-10-18-29(3,4)25(24)16-20-31(27,32)6/h22-28H,8-21H2,1-7H3/t22-,23+,24?,25?,26+,27?,28?,30-,31+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.80 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91752352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).