1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone

C28H47NO4 — CID 147705849

IUPAC1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
SMILESCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@@]1(C)[C@@H]3CC[C@H](C(=O)CN4CCOCC4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H47NO4/c1-25(31)11-12-28(19-32-4)20(17-25)7-9-27(3)23-6-5-21(26(23,2)10-8-24(27)28)22(30)18-29-13-15-33-16-14-29/h20-21,23-24,31H,5-19H2,1-4H3/t20-,21+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKeyGTTMUKIPDJEPIM-QRNVADESSA-N
MW461.69 g/mol
LogP4.31
Rot. Bonds5

About 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone

1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone (PubChem CID 147705849) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
PubChem CID147705849
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Name1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
SMILESCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@@]1(C)[C@@H]3CC[C@H](C(=O)CN4CCOCC4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H47NO4/c1-25(31)11-12-28(19-32-4)20(17-25)7-9-27(3)23-6-5-21(26(23,2)10-8-24(27)28)22(30)18-29-13-15-33-16-14-29/h20-21,23-24,31H,5-19H2,1-4H3/t20-,21+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKeyGTTMUKIPDJEPIM-QRNVADESSA-N
XLogP4.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone with MolForge

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Related Compounds

1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 138660943
2-bromo-1-[(3R,5S,8S,9S,10R,13S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 144797541
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 163609244
1-[(3R,5R,8S,9S,10R,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 138660891
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 122471545
1-[2-[(3R,5R,8S,9S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 138660804
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
2-(benzimidazol-1-yl)-1-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 123995411
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 122501812
N'-[amino-[2-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 155236514
1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 86303640
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 144732852

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone (CID 147705849) is 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone is COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@@]1(C)[C@@H]3CC[C@H](C(=O)CN4CCOCC4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone?
The InChIKey is GTTMUKIPDJEPIM-QRNVADESSA-N. The full InChI is InChI=1S/C28H47NO4/c1-25(31)11-12-28(19-32-4)20(17-25)7-9-27(3)23-6-5-21(26(23,2)10-8-24(27)28)22(30)18-29-13-15-33-16-14-29/h20-21,23-24,31H,5-19H2,1-4H3/t20-,21+,23+,24-,25+,26+,27-,28+/m0/s1.
What are the key properties of 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone?
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone has a molecular weight of 461.69 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,8,13-trimethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 147705849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).