(8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol

C18H24O4 — CID 139931643

IUPAC(8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol
SMILESC[C@@]12CC(O)C[C@H]1[C@@H]1CCc3cc(O)ccc3[C@@]1(O)[C@@H](O)C2
InChIInChI=1S/C18H24O4/c1-17-8-12(20)7-15(17)14-4-2-10-6-11(19)3-5-13(10)18(14,22)16(21)9-17/h3,5-6,12,14-16,19-22H,2,4,7-9H2,1H3/t12?,14-,15-,16-,17-,18-/m0/s1
InChIKeyWULMEIDIGWLAHA-HKTFWSFGSA-N
MW304.39 g/mol
LogP1.68
Rot. Bonds

About (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol

(8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol (PubChem CID 139931643) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol
PubChem CID139931643
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol
SMILESC[C@@]12CC(O)C[C@H]1[C@@H]1CCc3cc(O)ccc3[C@@]1(O)[C@@H](O)C2
InChIInChI=1S/C18H24O4/c1-17-8-12(20)7-15(17)14-4-2-10-6-11(19)3-5-13(10)18(14,22)16(21)9-17/h3,5-6,12,14-16,19-22H,2,4,7-9H2,1H3/t12?,14-,15-,16-,17-,18-/m0/s1
InChIKeyWULMEIDIGWLAHA-HKTFWSFGSA-N
XLogP1.68
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol?
The IUPAC name of (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol (CID 139931643) is (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol.
What is the SMILES notation for (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol?
The canonical SMILES for (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol is C[C@@]12CC(O)C[C@H]1[C@@H]1CCc3cc(O)ccc3[C@@]1(O)[C@@H](O)C2.
What is the InChIKey of (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol?
The InChIKey is WULMEIDIGWLAHA-HKTFWSFGSA-N. The full InChI is InChI=1S/C18H24O4/c1-17-8-12(20)7-15(17)14-4-2-10-6-11(19)3-5-13(10)18(14,22)16(21)9-17/h3,5-6,12,14-16,19-22H,2,4,7-9H2,1H3/t12?,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol?
(8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol has a molecular weight of 304.39 g/mol, XLogP of 1.68, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol is sourced from PubChem (CID 139931643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).