(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C25H33N3O4S — CID 174805648

IUPAC(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O.Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C20H27NO3.C5H6N2OS/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2;1-3-2-4(8)7-5(9)6-3/h12-15,17,22-23H,3-9H2,1-2H3;2H,1H3,(H2,6,7,8,9)/t12-,13-,14-,15-,17+,18-,19+,20+;/m0./s1
InChIKeyHZRHVCVWVSNLOW-YKMWGNFISA-N
MW471.62 g/mol
LogP4.21
Rot. Bonds

About (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 174805648) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID174805648
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O.Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C20H27NO3.C5H6N2OS/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2;1-3-2-4(8)7-5(9)6-3/h12-15,17,22-23H,3-9H2,1-2H3;2H,1H3,(H2,6,7,8,9)/t12-,13-,14-,15-,17+,18-,19+,20+;/m0./s1
InChIKeyHZRHVCVWVSNLOW-YKMWGNFISA-N
XLogP4.21
TPSA125.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

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Related Compounds

(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 87254063
(2R,6R,8S,11S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 51371308
(2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide
CID 54733802
(1S,2R,4S,8R,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 73357611
(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88654274
(1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol
CID 18664608
(1S,4S,5S,8S,9S,12S,13R,20S)-9,13-dimethyl-18,21-dioxa-17-azahexacyclo[11.8.0.01,20.04,12.05,9.015,19]henicosa-15(19),16-dien-8-ol
CID 11659933
(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637
(1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88793150
(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one
CID 58356573
5,17-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14311689
(2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 143394550

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 174805648) is (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O.Cc1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HZRHVCVWVSNLOW-YKMWGNFISA-N. The full InChI is InChI=1S/C20H27NO3.C5H6N2OS/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2;1-3-2-4(8)7-5(9)6-3/h12-15,17,22-23H,3-9H2,1-2H3;2H,1H3,(H2,6,7,8,9)/t12-,13-,14-,15-,17+,18-,19+,20+;/m0./s1.
What are the key properties of (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 471.62 g/mol, XLogP of 4.21, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 174805648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).