(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione

C19H24O4 — CID 10403482

IUPAC(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESC[C@]12CCC(=O)C(O)=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O4/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-14(21)16-17(23)13(20)6-8-19(12,16)2/h10-12,23H,3-9H2,1-2H3/t10-,11-,12-,18-,19+/m0/s1
InChIKeyKTQBWTUPWNBXTH-RUVCREKUSA-N
MW316.40 g/mol
LogP3.15
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione

(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione (PubChem CID 10403482) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
PubChem CID10403482
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESC[C@]12CCC(=O)C(O)=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O4/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-14(21)16-17(23)13(20)6-8-19(12,16)2/h10-12,23H,3-9H2,1-2H3/t10-,11-,12-,18-,19+/m0/s1
InChIKeyKTQBWTUPWNBXTH-RUVCREKUSA-N
XLogP3.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione (CID 10403482) is (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione is C[C@]12CCC(=O)C(O)=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The InChIKey is KTQBWTUPWNBXTH-RUVCREKUSA-N. The full InChI is InChI=1S/C19H24O4/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-14(21)16-17(23)13(20)6-8-19(12,16)2/h10-12,23H,3-9H2,1-2H3/t10-,11-,12-,18-,19+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione has a molecular weight of 316.40 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione is sourced from PubChem (CID 10403482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).