(7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde

C25H28O2S — CID 21057270

IUPAC(7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](c4ccccc4)[C@H]3[C@@H]1[C@H](C=S)[C@H](O)C2
InChIInChI=1S/C25H28O2S/c1-25-10-9-19-18-8-7-17(26)11-16(18)12-20(15-5-3-2-4-6-15)23(19)24(25)21(14-28)22(27)13-25/h2-8,11,14,19-24,26-27H,9-10,12-13H2,1H3/t19-,20+,21-,22-,23+,24+,25-/m1/s1
InChIKeySENGBAHZBHORBQ-TXSVDRIQSA-N
MW392.56 g/mol
LogP5.23
Rot. Bonds2

About (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde

(7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde (PubChem CID 21057270) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde.

Molecular Properties

Compound Name(7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde
PubChem CID21057270
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Name(7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](c4ccccc4)[C@H]3[C@@H]1[C@H](C=S)[C@H](O)C2
InChIInChI=1S/C25H28O2S/c1-25-10-9-19-18-8-7-17(26)11-16(18)12-20(15-5-3-2-4-6-15)23(19)24(25)21(14-28)22(27)13-25/h2-8,11,14,19-24,26-27H,9-10,12-13H2,1H3/t19-,20+,21-,22-,23+,24+,25-/m1/s1
InChIKeySENGBAHZBHORBQ-TXSVDRIQSA-N
XLogP5.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde?
The IUPAC name of (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde (CID 21057270) is (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde.
What is the SMILES notation for (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde?
The canonical SMILES for (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](c4ccccc4)[C@H]3[C@@H]1[C@H](C=S)[C@H](O)C2.
What is the InChIKey of (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde?
The InChIKey is SENGBAHZBHORBQ-TXSVDRIQSA-N. The full InChI is InChI=1S/C25H28O2S/c1-25-10-9-19-18-8-7-17(26)11-16(18)12-20(15-5-3-2-4-6-15)23(19)24(25)21(14-28)22(27)13-25/h2-8,11,14,19-24,26-27H,9-10,12-13H2,1H3/t19-,20+,21-,22-,23+,24+,25-/m1/s1.
What are the key properties of (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde?
(7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde has a molecular weight of 392.56 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde is sourced from PubChem (CID 21057270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).