3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol

C29H50O2 — CID 162935223

IUPAC3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol
SMILESCC(C)(O)C1CCC2(C)C1CCC1C2CCC2C1(C)CC(O)C1C(C)(C)CCCC12C
InChIInChI=1S/C29H50O2/c1-25(2)14-8-15-28(6)23-12-11-20-21(29(23,7)17-22(30)24(25)28)10-9-19-18(26(3,4)31)13-16-27(19,20)5/h18-24,30-31H,8-17H2,1-7H3
InChIKeyQUSBUFBITSLHBZ-UHFFFAOYSA-N
MW430.72 g/mol
LogP6.83
Rot. Bonds1

About 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol

3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol (PubChem CID 162935223) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol
PubChem CID162935223
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol
SMILESCC(C)(O)C1CCC2(C)C1CCC1C2CCC2C1(C)CC(O)C1C(C)(C)CCCC12C
InChIInChI=1S/C29H50O2/c1-25(2)14-8-15-28(6)23-12-11-20-21(29(23,7)17-22(30)24(25)28)10-9-19-18(26(3,4)31)13-16-27(19,20)5/h18-24,30-31H,8-17H2,1-7H3
InChIKeyQUSBUFBITSLHBZ-UHFFFAOYSA-N
XLogP6.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol with MolForge

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Related Compounds

(3S,3aS,5aS,5bR,7S,11aR,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-7-ol
CID 6708653
(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol
CID 162937768
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-12-ol
CID 162894857
[(2R,3R,3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)-7-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-2-yl] acetate
CID 162888948
(1R,4aS,4bR,6S,10aR,10bS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-6-ol
CID 102500611
(4aS,8aS,10R)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-8a,10-diol
CID 144526385
(3aR,5S,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 125113932
(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
(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
(4aS,4bS,7S,8aS,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 163067033
2-[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13bS)-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3-yl]propan-2-ol
CID 11246995
(4aS,4bR,7S,8aS,10R)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 134815158

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol (CID 162935223) is 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol is CC(C)(O)C1CCC2(C)C1CCC1C2CCC2C1(C)CC(O)C1C(C)(C)CCCC12C.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol?
The InChIKey is QUSBUFBITSLHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-25(2)14-8-15-28(6)23-12-11-20-21(29(23,7)17-22(30)24(25)28)10-9-19-18(26(3,4)31)13-16-27(19,20)5/h18-24,30-31H,8-17H2,1-7H3.
What are the key properties of 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol?
3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol has a molecular weight of 430.72 g/mol, XLogP of 6.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol is sourced from PubChem (CID 162935223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).