3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid

C30H49NO4 — CID 145428805

IUPAC3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid
SMILESCC12CCCN(C(=O)CC(=O)O)C(C)(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(CO)CC[C@]21C
InChIInChI=1S/C30H49NO4/c1-26(2)22-11-14-29(5)23(27(22,3)12-7-17-31(26)24(33)18-25(34)35)10-9-20-21-8-6-13-30(21,19-32)16-15-28(20,29)4/h20-23,32H,6-19H2,1-5H3,(H,34,35)/t20?,21-,22?,23?,27?,28-,29?,30?/m1/s1
InChIKeyCGKWFKVFBOQWHG-SLMUGCTQSA-N
MW487.73 g/mol
LogP5.89
Rot. Bonds3

About 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid

3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid (PubChem CID 145428805) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid
PubChem CID145428805
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Name3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid
SMILESCC12CCCN(C(=O)CC(=O)O)C(C)(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(CO)CC[C@]21C
InChIInChI=1S/C30H49NO4/c1-26(2)22-11-14-29(5)23(27(22,3)12-7-17-31(26)24(33)18-25(34)35)10-9-20-21-8-6-13-30(21,19-32)16-15-28(20,29)4/h20-23,32H,6-19H2,1-5H3,(H,34,35)/t20?,21-,22?,23?,27?,28-,29?,30?/m1/s1
InChIKeyCGKWFKVFBOQWHG-SLMUGCTQSA-N
XLogP5.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid with MolForge

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Related Compounds

(E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid
CID 145428849
3-[(1R,2R,5R,8R,9R,10R,13R,14R)-5-ethyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-3-oxopropanoic acid
CID 159240287
(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-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-ol
CID 148748333
[(5aR,13bR)-5a,5b,8,11a-tetramethyl-9-nitroso-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methanol;ethane
CID 144524682
(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
1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-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]methyl]cyclopropyl]ethanone
CID 67702864
5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 126756885
(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
(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 143880884
[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-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]chrysen-3a-yl]methanol
CID 163021634
2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 145428737
5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-pyrrol-1-ylethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 126757879

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid (CID 145428805) is 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid is CC12CCCN(C(=O)CC(=O)O)C(C)(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(CO)CC[C@]21C.
What is the InChIKey of 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid?
The InChIKey is CGKWFKVFBOQWHG-SLMUGCTQSA-N. The full InChI is InChI=1S/C30H49NO4/c1-26(2)22-11-14-29(5)23(27(22,3)12-7-17-31(26)24(33)18-25(34)35)10-9-20-21-8-6-13-30(21,19-32)16-15-28(20,29)4/h20-23,32H,6-19H2,1-5H3,(H,34,35)/t20?,21-,22?,23?,27?,28-,29?,30?/m1/s1.
What are the key properties of 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid?
3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid has a molecular weight of 487.73 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid is sourced from PubChem (CID 145428805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).