N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide

C31H53NO — CID 68632734

IUPACN-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide
SMILESCC(=O)NC1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]5[C@H](CC[C@H]5C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C31H53NO/c1-19(2)22-10-9-21-13-17-30(7)23(27(21)22)11-12-25-29(6)16-15-26(32-20(3)33)28(4,5)24(29)14-18-31(25,30)8/h19,21-27H,9-18H2,1-8H3,(H,32,33)/t21-,22+,23-,24+,25-,26?,27-,29+,30-,31-/m1/s1
InChIKeyQZIUCXIKCXHFLA-SCPUYRNTSA-N
MW455.77 g/mol
LogP7.86
Rot. Bonds2

About N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide

N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide (PubChem CID 68632734) has the molecular formula C31H53NO and a molecular weight of 455.77 g/mol. Its IUPAC name is N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide
PubChem CID68632734
Molecular FormulaC31H53NO
Molecular Weight455.77 g/mol
Exact Mass455.41
IUPAC NameN-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide
SMILESCC(=O)NC1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]5[C@H](CC[C@H]5C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C31H53NO/c1-19(2)22-10-9-21-13-17-30(7)23(27(21)22)11-12-25-29(6)16-15-26(32-20(3)33)28(4,5)24(29)14-18-31(25,30)8/h19,21-27H,9-18H2,1-8H3,(H,32,33)/t21-,22+,23-,24+,25-,26?,27-,29+,30-,31-/m1/s1
InChIKeyQZIUCXIKCXHFLA-SCPUYRNTSA-N
XLogP7.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide with MolForge

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Related Compounds

methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 75203360
(1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane
CID 143847248
(1S,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 13458957
[(3aS,5aR,7aR,9S,11aR,11bR)-3a-formyl-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-9-yl] acetate
CID 88915573
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-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-carbaldehyde
CID 144917720
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
(2R)-2-[(1R,3aR,5aR,5bR,9R,11aR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
CID 78426893
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
(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 162847303
(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride
CID 88885085
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(hydroxyamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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 163874298
(1R,3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid
CID 162863836

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide?
The IUPAC name of N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide (CID 68632734) is N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide.
What is the SMILES notation for N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide?
The canonical SMILES for N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide is CC(=O)NC1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]5[C@H](CC[C@H]5C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide?
The InChIKey is QZIUCXIKCXHFLA-SCPUYRNTSA-N. The full InChI is InChI=1S/C31H53NO/c1-19(2)22-10-9-21-13-17-30(7)23(27(21)22)11-12-25-29(6)16-15-26(32-20(3)33)28(4,5)24(29)14-18-31(25,30)8/h19,21-27H,9-18H2,1-8H3,(H,32,33)/t21-,22+,23-,24+,25-,26?,27-,29+,30-,31-/m1/s1.
What are the key properties of N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide?
N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide has a molecular weight of 455.77 g/mol, XLogP of 7.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]acetamide is sourced from PubChem (CID 68632734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).