5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene

C27H44 — CID 14283221

IUPAC5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
SMILESCC1(C)CCCC2(C)C1CCC1(C)C2CCC2C3(C)CCC=C3CCC21C
InChIInChI=1S/C27H44/c1-23(2)14-8-16-25(4)20(23)13-18-27(6)22(25)11-10-21-24(3)15-7-9-19(24)12-17-26(21,27)5/h9,20-22H,7-8,10-18H2,1-6H3
InChIKeyWMOBVRVMMICQCT-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.17
Rot. Bonds

About 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene

5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene (PubChem CID 14283221) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene.

Molecular Properties

Compound Name5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
PubChem CID14283221
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
SMILESCC1(C)CCCC2(C)C1CCC1(C)C2CCC2C3(C)CCC=C3CCC21C
InChIInChI=1S/C27H44/c1-23(2)14-8-16-25(4)20(23)13-18-27(6)22(25)11-10-21-24(3)15-7-9-19(24)12-17-26(21,27)5/h9,20-22H,7-8,10-18H2,1-6H3
InChIKeyWMOBVRVMMICQCT-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene with MolForge

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Related Compounds

(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene
CID 162856905
(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
(1R,2S,5R,6S,11S,14R,15R,18S,19S,20S)-6,10,10,14,15,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-20-ol
CID 163040701
(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 101248968
1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
CID 21159071
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
(2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol
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(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
(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
(4bS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
CID 144894862
(3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene?
The IUPAC name of 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene (CID 14283221) is 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene.
What is the SMILES notation for 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene?
The canonical SMILES for 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene is CC1(C)CCCC2(C)C1CCC1(C)C2CCC2C3(C)CCC=C3CCC21C.
What is the InChIKey of 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene?
The InChIKey is WMOBVRVMMICQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44/c1-23(2)14-8-16-25(4)20(23)13-18-27(6)22(25)11-10-21-24(3)15-7-9-19(24)12-17-26(21,27)5/h9,20-22H,7-8,10-18H2,1-6H3.
What are the key properties of 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene?
5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene has a molecular weight of 368.65 g/mol, XLogP of 8.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene is sourced from PubChem (CID 14283221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).