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

C30H50O2 — CID 143549756

IUPAC[(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
SMILESCCC12CCCC1[C@@]1(CC)CCC3C4(C)CCC(OC(C)=O)C(C)C4CCC3(C)C1CC2
InChIInChI=1S/C30H50O2/c1-7-29-15-9-10-26(29)30(8-2)19-14-24-27(5)17-12-23(32-21(4)31)20(3)22(27)11-16-28(24,6)25(30)13-18-29/h20,22-26H,7-19H2,1-6H3/t20?,22?,23?,24?,25?,26?,27?,28?,29?,30-/m0/s1
InChIKeyJEZYUNABTHSANV-HFTUODOISA-N
MW442.73 g/mol
LogP8.18
Rot. Bonds3

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

[(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (PubChem CID 143549756) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is [(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
PubChem CID143549756
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name[(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
SMILESCCC12CCCC1[C@@]1(CC)CCC3C4(C)CCC(OC(C)=O)C(C)C4CCC3(C)C1CC2
InChIInChI=1S/C30H50O2/c1-7-29-15-9-10-26(29)30(8-2)19-14-24-27(5)17-12-23(32-21(4)31)20(3)22(27)11-16-28(24,6)25(30)13-18-29/h20,22-26H,7-19H2,1-6H3/t20?,22?,23?,24?,25?,26?,27?,28?,29?,30-/m0/s1
InChIKeyJEZYUNABTHSANV-HFTUODOISA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl 9-acetyloxy-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 142184876
(3aS,5bS,8R,9S,11aS)-9-acetyloxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 144852155
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-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] acetate
CID 15819211
3a-ethyl-5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 145495276
(3a-carbonochloridoyl-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl) acetate
CID 134255227
[1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
CID 123865314
(3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 158276597
[13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 134255193
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
(3-ethyl-2-methylcyclohexyl) acetate
CID 146440367
[(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
CID 23424750
[(3R,4R,4aS,6aS,6aS,6bR,8aR,12aS,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
CID 162874109

Frequently Asked Questions

What is the IUPAC name of [(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (CID 143549756) is [(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is CCC12CCCC1[C@@]1(CC)CCC3C4(C)CCC(OC(C)=O)C(C)C4CCC3(C)C1CC2.
What is the InChIKey of [(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is JEZYUNABTHSANV-HFTUODOISA-N. The full InChI is InChI=1S/C30H50O2/c1-7-29-15-9-10-26(29)30(8-2)19-14-24-27(5)17-12-23(32-21(4)31)20(3)22(27)11-16-28(24,6)25(30)13-18-29/h20,22-26H,7-19H2,1-6H3/t20?,22?,23?,24?,25?,26?,27?,28?,29?,30-/m0/s1.
What are the key properties of [(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
[(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 442.73 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 143549756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).