(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one

C20H30O2 — CID 7092657

IUPAC(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyJRNSSSJKIGAFCT-YDSAWKJFSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds

About (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one

(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one (PubChem CID 7092657) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one
PubChem CID7092657
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyJRNSSSJKIGAFCT-YDSAWKJFSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one (CID 7092657) is (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JRNSSSJKIGAFCT-YDSAWKJFSA-N. The full InChI is InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one has a molecular weight of 302.46 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 7092657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).