2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate

C26H39NO4 — CID 102577991

IUPAC2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESCC(=O)NCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H39NO4/c1-16(24(30)31-14-13-27-17(2)28)21-7-8-22-20-6-5-18-15-19(29)9-11-25(18,3)23(20)10-12-26(21,22)4/h9,11,16,18,20-23H,5-8,10,12-15H2,1-4H3,(H,27,28)/t16-,18?,20-,21+,22-,23-,25-,26+/m0/s1
InChIKeyUNDQHFOJDCKHBL-UUGXDNBQSA-N
MW429.60 g/mol
LogP4.31
Rot. Bonds5

About 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate

2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate (PubChem CID 102577991) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate.

Molecular Properties

Compound Name2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
PubChem CID102577991
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESCC(=O)NCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H39NO4/c1-16(24(30)31-14-13-27-17(2)28)21-7-8-22-20-6-5-18-15-19(29)9-11-25(18,3)23(20)10-12-26(21,22)4/h9,11,16,18,20-23H,5-8,10,12-15H2,1-4H3,(H,27,28)/t16-,18?,20-,21+,22-,23-,25-,26+/m0/s1
InChIKeyUNDQHFOJDCKHBL-UUGXDNBQSA-N
XLogP4.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate with MolForge

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Related Compounds

[(2S)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 162800534
methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 46179749
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11439411
(5S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propan-2-yloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156740931
2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
CID 162942796
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 25111703
methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71130546
sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoate
CID 118718209

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The IUPAC name of 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate (CID 102577991) is 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate.
What is the SMILES notation for 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The canonical SMILES for 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate is CC(=O)NCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The InChIKey is UNDQHFOJDCKHBL-UUGXDNBQSA-N. The full InChI is InChI=1S/C26H39NO4/c1-16(24(30)31-14-13-27-17(2)28)21-7-8-22-20-6-5-18-15-19(29)9-11-25(18,3)23(20)10-12-26(21,22)4/h9,11,16,18,20-23H,5-8,10,12-15H2,1-4H3,(H,27,28)/t16-,18?,20-,21+,22-,23-,25-,26+/m0/s1.
What are the key properties of 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate?
2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate has a molecular weight of 429.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate is sourced from PubChem (CID 102577991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).