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

C29H32N2O7 — CID 71589112

IUPAC1-[(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
SMILESC[C@]12CC[C@@H]3c4ccc(C#Cc5cn([C@@H]6O[C@H](CO)[C@@H](O)[C@@H]6O)c(=O)[nH]c5=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C29H32N2O7/c1-29-11-10-19-18-6-3-15(12-16(18)5-7-20(19)21(29)8-9-23(29)33)2-4-17-13-31(28(37)30-26(17)36)27-25(35)24(34)22(14-32)38-27/h3,6,12-13,19-22,24-25,27,32,34-35H,5,7-11,14H2,1H3,(H,30,36,37)/t19-,20-,21+,22-,24-,25+,27-,29+/m1/s1
InChIKeyAANBNPNHXNQXEM-BPKZLFLBSA-N
MW520.58 g/mol
LogP0.97
Rot. Bonds2

About 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

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 (PubChem CID 71589112) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID71589112
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name1-[(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
SMILESC[C@]12CC[C@@H]3c4ccc(C#Cc5cn([C@@H]6O[C@H](CO)[C@@H](O)[C@@H]6O)c(=O)[nH]c5=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C29H32N2O7/c1-29-11-10-19-18-6-3-15(12-16(18)5-7-20(19)21(29)8-9-23(29)33)2-4-17-13-31(28(37)30-26(17)36)27-25(35)24(34)22(14-32)38-27/h3,6,12-13,19-22,24-25,27,32,34-35H,5,7-11,14H2,1H3,(H,30,36,37)/t19-,20-,21+,22-,24-,25+,27-,29+/m1/s1
InChIKeyAANBNPNHXNQXEM-BPKZLFLBSA-N
XLogP0.97
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(8R,9S,13S,14S)-13-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166449609
(8R,9S,13S,14S)-13-methyl-3-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 135030788
(8R,9S,13S,14S)-13-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54417088
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hex-1-ynylpyrimidine-2,4-dione
CID 68840069
1-methyl-3-[2-[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]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea
CID 164679784
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
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
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 175676884
(8R,9S,13S,14S)-13-methyl-3-[(S)-methylsulfinyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 130405353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@@H]3c4ccc(C#Cc5cn([C@@H]6O[C@H](CO)[C@@H](O)[C@@H]6O)c(=O)[nH]c5=O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of 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?
The InChIKey is AANBNPNHXNQXEM-BPKZLFLBSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-29-11-10-19-18-6-3-15(12-16(18)5-7-20(19)21(29)8-9-23(29)33)2-4-17-13-31(28(37)30-26(17)36)27-25(35)24(34)22(14-32)38-27/h3,6,12-13,19-22,24-25,27,32,34-35H,5,7-11,14H2,1H3,(H,30,36,37)/t19-,20-,21+,22-,24-,25+,27-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 520.58 g/mol, XLogP of 0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71589112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).