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

C26H44O — CID 126542425

IUPAC(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
SMILESCC1C(O)CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C)CC[C@]21C
InChIInChI=1S/C26H44O/c1-17-18-10-14-26(5)22(24(18,3)13-11-21(17)27)9-8-20-19-7-6-12-23(19,2)15-16-25(20,26)4/h17-22,27H,6-16H2,1-5H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26?/m1/s1
InChIKeyFTJZCIIOFSFCKP-APOLCDQVSA-N
MW372.64 g/mol
LogP6.83
Rot. Bonds

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

(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol (PubChem CID 126542425) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is (5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol.

Molecular Properties

Compound Name(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
PubChem CID126542425
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Name(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
SMILESCC1C(O)CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C)CC[C@]21C
InChIInChI=1S/C26H44O/c1-17-18-10-14-26(5)22(24(18,3)13-11-21(17)27)9-8-20-19-7-6-12-23(19,2)15-16-25(20,26)4/h17-22,27H,6-16H2,1-5H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26?/m1/s1
InChIKeyFTJZCIIOFSFCKP-APOLCDQVSA-N
XLogP6.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 148748333
11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 162953157
(5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene
CID 143549657
(3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol
CID 163521963
(3aS,5aR,5bR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(2S)-2-methyloxiran-2-yl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 89225011
[(5aR,13bR)-5a,5b,8,11a-tetramethyl-9-nitroso-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methanol;ethane
CID 144524682
(2S,4aR,4bR,7R)-8-hydroxy-2,4a,4b,7,10a-pentamethyl-1-propyl-1,3,4,5,6,6a,7,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboperoxoic acid;acetylene;propane
CID 142985276
[(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 89312955
5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol
CID 123199772
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
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
CID 143723527

Frequently Asked Questions

What is the IUPAC name of (5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol?
The IUPAC name of (5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol (CID 126542425) is (5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol.
What is the SMILES notation for (5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol?
The canonical SMILES for (5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol is CC1C(O)CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C)CC[C@]21C.
What is the InChIKey of (5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol?
The InChIKey is FTJZCIIOFSFCKP-APOLCDQVSA-N. The full InChI is InChI=1S/C26H44O/c1-17-18-10-14-26(5)22(24(18,3)13-11-21(17)27)9-8-20-19-7-6-12-23(19,2)15-16-25(20,26)4/h17-22,27H,6-16H2,1-5H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26?/m1/s1.
What are the key properties of (5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol?
(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol has a molecular weight of 372.64 g/mol, XLogP of 6.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 126542425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).