5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene

C24H40 — CID 144917568

IUPAC5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene
SMILESCC1CCCC2(C)C1CCC1(C)C3CCC4CCCC4C3CCC21
InChIInChI=1S/C24H40/c1-16-6-5-14-23(2)20(16)13-15-24(3)21-11-9-17-7-4-8-18(17)19(21)10-12-22(23)24/h16-22H,4-15H2,1-3H3
InChIKeyOATCNZYTBLGHKI-UHFFFAOYSA-N
MW328.58 g/mol
LogP7.08
Rot. Bonds

About 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene

5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene (PubChem CID 144917568) has the molecular formula C24H40 and a molecular weight of 328.58 g/mol. Its IUPAC name is 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene.

Molecular Properties

Compound Name5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene
PubChem CID144917568
Molecular FormulaC24H40
Molecular Weight328.58 g/mol
Exact Mass328.31
IUPAC Name5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene
SMILESCC1CCCC2(C)C1CCC1(C)C3CCC4CCCC4C3CCC21
InChIInChI=1S/C24H40/c1-16-6-5-14-23(2)20(16)13-15-24(3)21-11-9-17-7-4-8-18(17)19(21)10-12-22(23)24/h16-22H,4-15H2,1-3H3
InChIKeyOATCNZYTBLGHKI-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene with MolForge

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Related Compounds

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CID 126738157
(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene
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CID 15060601
(5S,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949677
ethene;(5R,9S,10S,14R)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen;propan-2-ol
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(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
CID 100977017
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
[(2S)-2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methanol
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CID 171642470
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13,17-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 70987226
(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637

Frequently Asked Questions

What is the IUPAC name of 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene?
The IUPAC name of 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene (CID 144917568) is 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene.
What is the SMILES notation for 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene?
The canonical SMILES for 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene is CC1CCCC2(C)C1CCC1(C)C3CCC4CCCC4C3CCC21.
What is the InChIKey of 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene?
The InChIKey is OATCNZYTBLGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40/c1-16-6-5-14-23(2)20(16)13-15-24(3)21-11-9-17-7-4-8-18(17)19(21)10-12-22(23)24/h16-22H,4-15H2,1-3H3.
What are the key properties of 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene?
5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene has a molecular weight of 328.58 g/mol, XLogP of 7.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene is sourced from PubChem (CID 144917568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).