4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid

C29H48N2O4 — CID 170306218

IUPAC4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)CCC[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CCN1C(=O)O
InChIInChI=1S/C29H48N2O4/c1-19-18-30(15-16-31(19)27(34)35)26(33)6-4-5-20-8-10-24-23-9-7-21-17-22(32)11-13-29(21,3)25(23)12-14-28(20,24)2/h19-25,32H,4-18H2,1-3H3,(H,34,35)/t19?,20-,21-,22-,23-,24-,25-,28+,29-/m0/s1
InChIKeyPUSNKJOUXIPMAY-ATNSYBBMSA-N
MW488.71 g/mol
LogP5.39
Rot. Bonds4

About 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid

4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 170306218) has the molecular formula C29H48N2O4 and a molecular weight of 488.71 g/mol. Its IUPAC name is 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID170306218
Molecular FormulaC29H48N2O4
Molecular Weight488.71 g/mol
Exact Mass488.36
IUPAC Name4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)CCC[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CCN1C(=O)O
InChIInChI=1S/C29H48N2O4/c1-19-18-30(15-16-31(19)27(34)35)26(33)6-4-5-20-8-10-24-23-9-7-21-17-22(32)11-13-29(21,3)25(23)12-14-28(20,24)2/h19-25,32H,4-18H2,1-3H3,(H,34,35)/t19?,20-,21-,22-,23-,24-,25-,28+,29-/m0/s1
InChIKeyPUSNKJOUXIPMAY-ATNSYBBMSA-N
XLogP5.39
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

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
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-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]butan-1-one
CID 167510104
cyclopropyl (2S)-4-[(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]-2-methylpiperazine-1-carboxylate
CID 169311887
1-[4-(cyclopropanecarbonyl)-2-methylpiperazin-1-yl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-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]pentan-1-one
CID 170305941
10,13-dimethyl-17-[3-(4-methylcyclohexyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142332710
17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3603882
1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,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]butan-1-one
CID 167509717
(17S)-17-(3-cyclopentylpropyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455217
(3S,8S,13R,17S)-17-[3-(4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170095991
ethane;17-(4-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230763
ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230509
4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-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 155106591

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid (CID 170306218) is 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(C(=O)CCC[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CCN1C(=O)O.
What is the InChIKey of 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is PUSNKJOUXIPMAY-ATNSYBBMSA-N. The full InChI is InChI=1S/C29H48N2O4/c1-19-18-30(15-16-31(19)27(34)35)26(33)6-4-5-20-8-10-24-23-9-7-21-17-22(32)11-13-29(21,3)25(23)12-14-28(20,24)2/h19-25,32H,4-18H2,1-3H3,(H,34,35)/t19?,20-,21-,22-,23-,24-,25-,28+,29-/m0/s1.
What are the key properties of 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid?
4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 488.71 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S,5S,8S,9S,10S,13R,14S,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]butanoyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170306218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).