8-[[(5aR)-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-carbonyl]amino]octanoic acid

C34H57NO3 — CID 144917926

IUPAC8-[[(5aR)-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-carbonyl]amino]octanoic acid
SMILESCC1CCCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)NCCCCCCCC(=O)O)CC[C@]21C
InChIInChI=1S/C34H57NO3/c1-24-12-10-18-31(2)25(24)17-20-33(4)28(31)16-15-26-27-13-11-19-34(27,22-21-32(26,33)3)30(38)35-23-9-7-5-6-8-14-29(36)37/h24-28H,5-23H2,1-4H3,(H,35,38)(H,36,37)/t24?,25?,26?,27?,28?,31?,32-,33?,34?/m1/s1
InChIKeyQNLYESIAXUAXPM-QVALFXJSSA-N
MW527.83 g/mol
LogP8.38
Rot. Bonds9

About 8-[[(5aR)-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-carbonyl]amino]octanoic acid

8-[[(5aR)-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-carbonyl]amino]octanoic acid (PubChem CID 144917926) has the molecular formula C34H57NO3 and a molecular weight of 527.83 g/mol. Its IUPAC name is 8-[[(5aR)-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-carbonyl]amino]octanoic acid.

Molecular Properties

Compound Name8-[[(5aR)-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-carbonyl]amino]octanoic acid
PubChem CID144917926
Molecular FormulaC34H57NO3
Molecular Weight527.83 g/mol
Exact Mass527.43
IUPAC Name8-[[(5aR)-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-carbonyl]amino]octanoic acid
SMILESCC1CCCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)NCCCCCCCC(=O)O)CC[C@]21C
InChIInChI=1S/C34H57NO3/c1-24-12-10-18-31(2)25(24)17-20-33(4)28(31)16-15-26-27-13-11-19-34(27,22-21-32(26,33)3)30(38)35-23-9-7-5-6-8-14-29(36)37/h24-28H,5-23H2,1-4H3,(H,35,38)(H,36,37)/t24?,25?,26?,27?,28?,31?,32-,33?,34?/m1/s1
InChIKeyQNLYESIAXUAXPM-QVALFXJSSA-N
XLogP8.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.83
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[[(5aR)-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-carbonyl]amino]octanoic acid with MolForge

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Related Compounds

(5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-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
CID 126598741
(5aR,7aS,13bR)-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 145006901
10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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-carbonyl]amino]decanoic acid
CID 67830549
11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-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-carbonyl]amino]undecanoic acid
CID 21146492
4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-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]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene
CID 145092666
(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
(5aR)-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;prop-2-en-1-ol
CID 144917702
7-[(1-methylcyclohexanecarbonyl)amino]heptanoic acid
CID 106826162
2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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-carbonyl]amino]octanoylamino]acetic acid
CID 67831112
4-[(3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 118297518
6-[(2-methylcyclopentanecarbonyl)amino]hexanoic acid
CID 107175009
methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-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-carbonyl]amino]decanoate
CID 67781928

Frequently Asked Questions

What is the IUPAC name of 8-[[(5aR)-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-carbonyl]amino]octanoic acid?
The IUPAC name of 8-[[(5aR)-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-carbonyl]amino]octanoic acid (CID 144917926) is 8-[[(5aR)-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-carbonyl]amino]octanoic acid.
What is the SMILES notation for 8-[[(5aR)-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-carbonyl]amino]octanoic acid?
The canonical SMILES for 8-[[(5aR)-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-carbonyl]amino]octanoic acid is CC1CCCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)NCCCCCCCC(=O)O)CC[C@]21C.
What is the InChIKey of 8-[[(5aR)-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-carbonyl]amino]octanoic acid?
The InChIKey is QNLYESIAXUAXPM-QVALFXJSSA-N. The full InChI is InChI=1S/C34H57NO3/c1-24-12-10-18-31(2)25(24)17-20-33(4)28(31)16-15-26-27-13-11-19-34(27,22-21-32(26,33)3)30(38)35-23-9-7-5-6-8-14-29(36)37/h24-28H,5-23H2,1-4H3,(H,35,38)(H,36,37)/t24?,25?,26?,27?,28?,31?,32-,33?,34?/m1/s1.
What are the key properties of 8-[[(5aR)-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-carbonyl]amino]octanoic acid?
8-[[(5aR)-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-carbonyl]amino]octanoic acid has a molecular weight of 527.83 g/mol, XLogP of 8.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(5aR)-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-carbonyl]amino]octanoic acid is sourced from PubChem (CID 144917926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).