3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid

C28H46N2O2 — CID 70827955

IUPAC3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid
SMILESC[C@]12CC[C@@H](NC3CCNCC3)C[C@@H]1CCC1C3CC[C@@H]4[C@@H](CCC(=O)O)C[C@]34CCC12
InChIInChI=1S/C28H46N2O2/c1-27-12-8-21(30-20-10-14-29-15-11-20)16-19(27)3-4-22-24(27)9-13-28-17-18(2-7-26(31)32)23(28)5-6-25(22)28/h18-25,29-30H,2-17H2,1H3,(H,31,32)/t18-,19-,21+,22?,23+,24?,25?,27-,28-/m0/s1
InChIKeyJETFDECNCXJZDC-SMHZEPNYSA-N
MW442.69 g/mol
LogP5.22
Rot. Bonds5

About 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid

3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid (PubChem CID 70827955) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid
PubChem CID70827955
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Name3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid
SMILESC[C@]12CC[C@@H](NC3CCNCC3)C[C@@H]1CCC1C3CC[C@@H]4[C@@H](CCC(=O)O)C[C@]34CCC12
InChIInChI=1S/C28H46N2O2/c1-27-12-8-21(30-20-10-14-29-15-11-20)16-19(27)3-4-22-24(27)9-13-28-17-18(2-7-26(31)32)23(28)5-6-25(22)28/h18-25,29-30H,2-17H2,1H3,(H,31,32)/t18-,19-,21+,22?,23+,24?,25?,27-,28-/m0/s1
InChIKeyJETFDECNCXJZDC-SMHZEPNYSA-N
XLogP5.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid with MolForge

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Related Compounds

3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid
CID 143867871
3-[[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid
CID 171358082
(4R)-4-[(3R,5R,10S,13R)-3-(2-aminopropanoylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126640888
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
2-oxo-2-[[(10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]acetic acid
CID 118905581
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
2-hydroxy-1-[(3R,5S,9S,14S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251779
4-(3-ethynyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 142051791
2-amino-N-[(8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 70506245
4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 123851406
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402
2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 11868761

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid?
The IUPAC name of 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid (CID 70827955) is 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid.
What is the SMILES notation for 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid?
The canonical SMILES for 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid is C[C@]12CC[C@@H](NC3CCNCC3)C[C@@H]1CCC1C3CC[C@@H]4[C@@H](CCC(=O)O)C[C@]34CCC12.
What is the InChIKey of 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid?
The InChIKey is JETFDECNCXJZDC-SMHZEPNYSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-27-12-8-21(30-20-10-14-29-15-11-20)16-19(27)3-4-22-24(27)9-13-28-17-18(2-7-26(31)32)23(28)5-6-25(22)28/h18-25,29-30H,2-17H2,1H3,(H,31,32)/t18-,19-,21+,22?,23+,24?,25?,27-,28-/m0/s1.
What are the key properties of 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid?
3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid has a molecular weight of 442.69 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid is sourced from PubChem (CID 70827955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).