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

C32H57NO — CID 144983417

IUPAC1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane
SMILESCC.CC(=O)C12CCC(C(C)N)C1C1CCC3C4(C)CCC(C)C(C)C4CCC3(C)[C@]1(C)CC2
InChIInChI=1S/C30H51NO.C2H6/c1-18-10-13-27(5)23(19(18)2)12-14-29(7)25(27)9-8-24-26-22(20(3)31)11-15-30(26,21(4)32)17-16-28(24,29)6;1-2/h18-20,22-26H,8-17,31H2,1-7H3;1-2H3/t18?,19?,20?,22?,23?,24?,25?,26?,27?,28-,29?,30?;/m1./s1
InChIKeyJFCIGZCLSMNXJF-CYBWCINOSA-N
MW471.81 g/mol
LogP8.28
Rot. Bonds2

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

1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane (PubChem CID 144983417) has the molecular formula C32H57NO and a molecular weight of 471.81 g/mol. Its IUPAC name is 1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane
PubChem CID144983417
Molecular FormulaC32H57NO
Molecular Weight471.81 g/mol
Exact Mass471.44
IUPAC Name1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane
SMILESCC.CC(=O)C12CCC(C(C)N)C1C1CCC3C4(C)CCC(C)C(C)C4CCC3(C)[C@]1(C)CC2
InChIInChI=1S/C30H51NO.C2H6/c1-18-10-13-27(5)23(19(18)2)12-14-29(7)25(27)9-8-24-26-22(20(3)31)11-15-30(26,21(4)32)17-16-28(24,29)6;1-2/h18-20,22-26H,8-17,31H2,1-7H3;1-2H3/t18?,19?,20?,22?,23?,24?,25?,26?,27?,28-,29?,30?;/m1./s1
InChIKeyJFCIGZCLSMNXJF-CYBWCINOSA-N
XLogP8.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.81
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-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]chrysene-3a-carboxylic acid
CID 144917918
2-[(5aR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-2-oxoacetic acid
CID 163733284
methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 123242882
benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate
CID 142543443
(5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 144917755
1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane
CID 143534983
(1S,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-9-methylidene-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 143591282
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide
CID 155811093
acetyloxymethyl (1S,3aS,5aR,5bR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 89199935
1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-phosphanyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
CID 58110985
(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 121370048

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane?
The IUPAC name of 1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane (CID 144983417) is 1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane.
What is the SMILES notation for 1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane?
The canonical SMILES for 1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane is CC.CC(=O)C12CCC(C(C)N)C1C1CCC3C4(C)CCC(C)C(C)C4CCC3(C)[C@]1(C)CC2.
What is the InChIKey of 1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane?
The InChIKey is JFCIGZCLSMNXJF-CYBWCINOSA-N. The full InChI is InChI=1S/C30H51NO.C2H6/c1-18-10-13-27(5)23(19(18)2)12-14-29(7)25(27)9-8-24-26-22(20(3)31)11-15-30(26,21(4)32)17-16-28(24,29)6;1-2/h18-20,22-26H,8-17,31H2,1-7H3;1-2H3/t18?,19?,20?,22?,23?,24?,25?,26?,27?,28-,29?,30?;/m1./s1.
What are the key properties of 1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane?
1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane has a molecular weight of 471.81 g/mol, XLogP of 8.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane is sourced from PubChem (CID 144983417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).