5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C60H62N2O8 — CID 89337927

IUPAC5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@]1(C#Cc2cn([C@@H]3O[C@H](CO)[C@H](O)C3OCC#Cc3ccc4c(c3)C(Cc3ccccc3)(Cc3ccccc3)c3ccccc3-4)c(=O)[nH]c2=O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CCCO
InChIInChI=1S/C60H62N2O8/c1-58(29-27-49-47(48(58)20-11-31-63)24-22-43-34-44(65)26-30-59(43,49)2)28-25-42-37-62(57(68)61-55(42)67)56-54(53(66)52(38-64)70-56)69-32-12-17-39-21-23-46-45-18-9-10-19-50(45)60(51(46)33-39,35-40-13-5-3-6-14-40)36-41-15-7-4-8-16-41/h3-10,13-16,18-19,21,23,33-34,37,47-49,52-54,56,63-64,66H,11,20,22,24,26-27,29-32,35-36,38H2,1-2H3,(H,61,67,68)/t47-,48-,49-,52+,53-,54?,56+,58-,59-/m0/s1
InChIKeyROHUQOCHMGOIAK-RVIIFKRSSA-N
MW939.16 g/mol
LogP7.84
Rot. Bonds11

About 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 89337927) has the molecular formula C60H62N2O8 and a molecular weight of 939.16 g/mol. Its IUPAC name is 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID89337927
Molecular FormulaC60H62N2O8
Molecular Weight939.16 g/mol
Exact Mass938.45
IUPAC Name5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@]1(C#Cc2cn([C@@H]3O[C@H](CO)[C@H](O)C3OCC#Cc3ccc4c(c3)C(Cc3ccccc3)(Cc3ccccc3)c3ccccc3-4)c(=O)[nH]c2=O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CCCO
InChIInChI=1S/C60H62N2O8/c1-58(29-27-49-47(48(58)20-11-31-63)24-22-43-34-44(65)26-30-59(43,49)2)28-25-42-37-62(57(68)61-55(42)67)56-54(53(66)52(38-64)70-56)69-32-12-17-39-21-23-46-45-18-9-10-19-50(45)60(51(46)33-39,35-40-13-5-3-6-14-40)36-41-15-7-4-8-16-41/h3-10,13-16,18-19,21,23,33-34,37,47-49,52-54,56,63-64,66H,11,20,22,24,26-27,29-32,35-36,38H2,1-2H3,(H,61,67,68)/t47-,48-,49-,52+,53-,54?,56+,58-,59-/m0/s1
InChIKeyROHUQOCHMGOIAK-RVIIFKRSSA-N
XLogP7.84
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.16
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]pyrimidine-2,4-dione
CID 71589112
(8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916803
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione
CID 140734879
[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 10173616
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hex-1-ynylpyrimidine-2,4-dione
CID 68840069
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561
5-dec-1-ynyl-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16748013
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101179737
methyl 2-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 118370248
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 175676884

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 89337927) is 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C[C@]1(C#Cc2cn([C@@H]3O[C@H](CO)[C@H](O)C3OCC#Cc3ccc4c(c3)C(Cc3ccccc3)(Cc3ccccc3)c3ccccc3-4)c(=O)[nH]c2=O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CCCO.
What is the InChIKey of 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ROHUQOCHMGOIAK-RVIIFKRSSA-N. The full InChI is InChI=1S/C60H62N2O8/c1-58(29-27-49-47(48(58)20-11-31-63)24-22-43-34-44(65)26-30-59(43,49)2)28-25-42-37-62(57(68)61-55(42)67)56-54(53(66)52(38-64)70-56)69-32-12-17-39-21-23-46-45-18-9-10-19-50(45)60(51(46)33-39,35-40-13-5-3-6-14-40)36-41-15-7-4-8-16-41/h3-10,13-16,18-19,21,23,33-34,37,47-49,52-54,56,63-64,66H,11,20,22,24,26-27,29-32,35-36,38H2,1-2H3,(H,61,67,68)/t47-,48-,49-,52+,53-,54?,56+,58-,59-/m0/s1.
What are the key properties of 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 939.16 g/mol, XLogP of 7.84, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,2S,4aS,4bR,10aR)-1-(3-hydroxypropyl)-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethynyl]-1-[(2R,4S,5R)-3-[3-(9,9-dibenzylfluoren-2-yl)prop-2-ynoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 89337927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).