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

C25H43N — CID 145361762

IUPAC(13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine
SMILESCC1(C)CCCC2(C)C1CCC1(C)C3CCC4(N)CCC[C@@H]4C3CCC12
InChIInChI=1S/C25H43N/c1-22(2)12-6-13-24(4)20(22)11-15-23(3)18-10-16-25(26)14-5-7-19(25)17(18)8-9-21(23)24/h17-21H,5-16,26H2,1-4H3/t17?,18?,19-,20?,21?,23?,24?,25?/m1/s1
InChIKeyMMEBUXWZDHAGGO-SDEOFWFHSA-N
MW357.63 g/mol
LogP6.55
Rot. Bonds

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

(13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine (PubChem CID 145361762) has the molecular formula C25H43N and a molecular weight of 357.63 g/mol. Its IUPAC name is (13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine.

Molecular Properties

Compound Name(13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine
PubChem CID145361762
Molecular FormulaC25H43N
Molecular Weight357.63 g/mol
Exact Mass357.34
IUPAC Name(13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine
SMILESCC1(C)CCCC2(C)C1CCC1(C)C3CCC4(N)CCC[C@@H]4C3CCC12
InChIInChI=1S/C25H43N/c1-22(2)12-6-13-24(4)20(22)11-15-23(3)18-10-16-25(26)14-5-7-19(25)17(18)8-9-21(23)24/h17-21H,5-16,26H2,1-4H3/t17?,18?,19-,20?,21?,23?,24?,25?/m1/s1
InChIKeyMMEBUXWZDHAGGO-SDEOFWFHSA-N
XLogP6.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.63
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

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CID 101242466
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol
CID 164613753
(11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol
CID 144553365
6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalene
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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
(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
(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
ethyl 4-[(13bR)-3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 130413801
5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 143591346
(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
CID 162893844
(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

Frequently Asked Questions

What is the IUPAC name of (13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine?
The IUPAC name of (13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine (CID 145361762) is (13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine.
What is the SMILES notation for (13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine?
The canonical SMILES for (13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine is CC1(C)CCCC2(C)C1CCC1(C)C3CCC4(N)CCC[C@@H]4C3CCC12.
What is the InChIKey of (13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine?
The InChIKey is MMEBUXWZDHAGGO-SDEOFWFHSA-N. The full InChI is InChI=1S/C25H43N/c1-22(2)12-6-13-24(4)20(22)11-15-23(3)18-10-16-25(26)14-5-7-19(25)17(18)8-9-21(23)24/h17-21H,5-16,26H2,1-4H3/t17?,18?,19-,20?,21?,23?,24?,25?/m1/s1.
What are the key properties of (13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine?
(13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine has a molecular weight of 357.63 g/mol, XLogP of 6.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine is sourced from PubChem (CID 145361762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).