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

C33H53NO3 — CID 159240287

IUPAC3-[(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
SMILESC=C(C)[C@@H]1CC[C@]2(CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(C(=O)CC(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H53NO3/c1-9-33-15-12-22(21(2)3)28(33)23-10-11-25-30(6)18-19-34(26(35)20-27(36)37)29(4,5)24(30)13-14-32(25,8)31(23,7)16-17-33/h22-25,28H,2,9-20H2,1,3-8H3,(H,36,37)/t22-,23+,24?,25+,28+,30-,31+,32+,33+/m0/s1
InChIKeyJCLCATOIUNVJSV-IIEDDZPJSA-N
MW511.79 g/mol
LogP7.72
Rot. Bonds4

About 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

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 (PubChem CID 159240287) has the molecular formula C33H53NO3 and a molecular weight of 511.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID159240287
Molecular FormulaC33H53NO3
Molecular Weight511.79 g/mol
Exact Mass511.40
IUPAC Name3-[(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
SMILESC=C(C)[C@@H]1CC[C@]2(CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(C(=O)CC(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H53NO3/c1-9-33-15-12-22(21(2)3)28(33)23-10-11-25-30(6)18-19-34(26(35)20-27(36)37)29(4,5)24(30)13-14-32(25,8)31(23,7)16-17-33/h22-25,28H,2,9-20H2,1,3-8H3,(H,36,37)/t22-,23+,24?,25+,28+,30-,31+,32+,33+/m0/s1
InChIKeyJCLCATOIUNVJSV-IIEDDZPJSA-N
XLogP7.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-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-9-ol
CID 89398141
3,3-dimethyl-5-oxo-5-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pentanoic acid
CID 158501565
(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid
CID 102341095
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
[(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
(8-ethyl-5a,5b,8,9,11a-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 91145951
[(5aR,5bR,11aR)-3a-(hydroxymethyl)-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-9-yl] carboniodidate
CID 142076122
(1R,5aR,9S)-3a-(hydroxymethyl)-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-9-ol
CID 89259356
(1R,3aS,5aR,5bR,7aR,9S,11bR,13bR)-3a-(hydroxymethyl)-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-9-ol
CID 163566762
(1S,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-3a-(hydroxymethyl)-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-9-ol
CID 162952654
(1R,3aR,5aS,5bR,7aS,9S,11aR,11bS,13aS,13bR)-3a-(hydroxymethyl)-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-9-ol
CID 162952653

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H]1CC[C@]2(CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(C(=O)CC(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is JCLCATOIUNVJSV-IIEDDZPJSA-N. The full InChI is InChI=1S/C33H53NO3/c1-9-33-15-12-22(21(2)3)28(33)23-10-11-25-30(6)18-19-34(26(35)20-27(36)37)29(4,5)24(30)13-14-32(25,8)31(23,7)16-17-33/h22-25,28H,2,9-20H2,1,3-8H3,(H,36,37)/t22-,23+,24?,25+,28+,30-,31+,32+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 511.79 g/mol, XLogP of 7.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159240287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).