(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione

C25H35FN2O7 — CID 69301705

IUPAC(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C21H32O5.C4H3FN2O2/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;5-2-1-6-4(9)7-3(2)8/h12-15,18,22-23,26H,3-11H2,1-2H3;1H,(H2,6,7,8,9)/t12-,13-,14+,15+,18-,19+,20+,21+;/m1./s1
InChIKeyFSCJAVRYDLDGQU-MRJDNEHISA-N
MW494.56 g/mol
LogP1.06
Rot. Bonds2

About (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione

(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 69301705) has the molecular formula C25H35FN2O7 and a molecular weight of 494.56 g/mol. Its IUPAC name is (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID69301705
Molecular FormulaC25H35FN2O7
Molecular Weight494.56 g/mol
Exact Mass494.24
IUPAC Name(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C21H32O5.C4H3FN2O2/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;5-2-1-6-4(9)7-3(2)8/h12-15,18,22-23,26H,3-11H2,1-2H3;1H,(H2,6,7,8,9)/t12-,13-,14+,15+,18-,19+,20+,21+;/m1./s1
InChIKeyFSCJAVRYDLDGQU-MRJDNEHISA-N
XLogP1.06
TPSA160.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione (CID 69301705) is (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione is C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.O=c1[nH]cc(F)c(=O)[nH]1.
What is the InChIKey of (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is FSCJAVRYDLDGQU-MRJDNEHISA-N. The full InChI is InChI=1S/C21H32O5.C4H3FN2O2/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;5-2-1-6-4(9)7-3(2)8/h12-15,18,22-23,26H,3-11H2,1-2H3;1H,(H2,6,7,8,9)/t12-,13-,14+,15+,18-,19+,20+,21+;/m1./s1.
What are the key properties of (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione?
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 494.56 g/mol, XLogP of 1.06, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 69301705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).