N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C29H45NO — CID 126587654

IUPACN,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
SMILESC/C=C/C1=CCC2(C)C(CCC3(C)C4CCC5(C(=O)N(C)C)CCCC5C4CCC23)C1
InChIInChI=1S/C29H45NO/c1-6-8-20-12-16-27(2)21(19-20)13-17-28(3)23-14-18-29(26(31)30(4)5)15-7-9-24(29)22(23)10-11-25(27)28/h6,8,12,21-25H,7,9-11,13-19H2,1-5H3/b8-6+
InChIKeyHQTFHRLVTRXQCL-SOFGYWHQSA-N
MW423.69 g/mol
LogP7.02
Rot. Bonds2

About N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 126587654) has the molecular formula C29H45NO and a molecular weight of 423.69 g/mol. Its IUPAC name is N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

Compound NameN,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
PubChem CID126587654
Molecular FormulaC29H45NO
Molecular Weight423.69 g/mol
Exact Mass423.35
IUPAC NameN,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
SMILESC/C=C/C1=CCC2(C)C(CCC3(C)C4CCC5(C(=O)N(C)C)CCCC5C4CCC23)C1
InChIInChI=1S/C29H45NO/c1-6-8-20-12-16-27(2)21(19-20)13-17-28(3)23-14-18-29(26(31)30(4)5)15-7-9-24(29)22(23)10-11-25(27)28/h6,8,12,21-25H,7,9-11,13-19H2,1-5H3/b8-6+
InChIKeyHQTFHRLVTRXQCL-SOFGYWHQSA-N
XLogP7.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide with MolForge

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Related Compounds

benzyl 5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 131968026
benzyl 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 126587635
azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane
CID 144681885
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
(5b,11a-dimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methanol;prop-1-ene
CID 143591302
benzyl (7aR,11bS,13bR)-9-hydroxy-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]chrysene-3a-carboxylate;ethane;prop-1-ene
CID 144681840
formamide;methanol;methyl 4-(3a-hydroxy-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)benzoate;prop-1-ene
CID 145170713
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-carboxylic acid;oxiran-2-ylmethyl butanoate
CID 144917756
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
1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea
CID 126599287
benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 144681853
(3S,4R)-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 146035865

Frequently Asked Questions

What is the IUPAC name of N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
The IUPAC name of N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 126587654) is N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.
What is the SMILES notation for N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
The canonical SMILES for N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is C/C=C/C1=CCC2(C)C(CCC3(C)C4CCC5(C(=O)N(C)C)CCCC5C4CCC23)C1.
What is the InChIKey of N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is HQTFHRLVTRXQCL-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H45NO/c1-6-8-20-12-16-27(2)21(19-20)13-17-28(3)23-14-18-29(26(31)30(4)5)15-7-9-24(29)22(23)10-11-25(27)28/h6,8,12,21-25H,7,9-11,13-19H2,1-5H3/b8-6+.
What are the key properties of N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 423.69 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5b,11a-tetramethyl-9-[(E)-prop-1-enyl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 126587654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).