(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C23H32O4 — CID 57399081

IUPAC(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C23H32O4/c1-12(13(2)24)16-5-6-17-21-18(11-20(27)23(16,17)4)22(3)8-7-15(25)9-14(22)10-19(21)26/h7-9,12,16-21,26-27H,5-6,10-11H2,1-4H3/t12-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKeyQZZDIOJZZDJVKI-RWMSCIDHSA-N
MW372.51 g/mol
LogP3.08
Rot. Bonds2

About (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57399081) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID57399081
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C23H32O4/c1-12(13(2)24)16-5-6-17-21-18(11-20(27)23(16,17)4)22(3)8-7-15(25)9-14(22)10-19(21)26/h7-9,12,16-21,26-27H,5-6,10-11H2,1-4H3/t12-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKeyQZZDIOJZZDJVKI-RWMSCIDHSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 57399081) is (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QZZDIOJZZDJVKI-RWMSCIDHSA-N. The full InChI is InChI=1S/C23H32O4/c1-12(13(2)24)16-5-6-17-21-18(11-20(27)23(16,17)4)22(3)8-7-15(25)9-14(22)10-19(21)26/h7-9,12,16-21,26-27H,5-6,10-11H2,1-4H3/t12-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1.
What are the key properties of (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 372.51 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57399081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).