(8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C19H28O4 — CID 68918609

IUPAC(8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC(O)C(=O)C=C1C(O)C[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H28O4/c1-18-6-5-12-10(11(18)3-4-17(18)23)7-14(20)13-8-15(21)16(22)9-19(12,13)2/h8,10-12,14,16-17,20,22-23H,3-7,9H2,1-2H3/t10-,11-,12+,14?,16?,17?,18-,19+/m0/s1
InChIKeyGWKBLRNOBQOMRK-MRNCNCKQSA-N
MW320.43 g/mol
LogP1.82
Rot. Bonds

About (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 68918609) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID68918609
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC(O)C(=O)C=C1C(O)C[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C19H28O4/c1-18-6-5-12-10(11(18)3-4-17(18)23)7-14(20)13-8-15(21)16(22)9-19(12,13)2/h8,10-12,14,16-17,20,22-23H,3-7,9H2,1-2H3/t10-,11-,12+,14?,16?,17?,18-,19+/m0/s1
InChIKeyGWKBLRNOBQOMRK-MRNCNCKQSA-N
XLogP1.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 76973615
(8R,9S,10R,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22842098
(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68916269
(8R,9S,10R,13S,14S,17S)-6-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171351009
(8R,9S,10R,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54053857
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
17-ethyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713714
17-ethenyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18331115
(6R,10R,13S,17R)-17-ethynyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976849
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,17-diol
CID 57183959
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 68918609) is (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC(O)C(=O)C=C1C(O)C[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GWKBLRNOBQOMRK-MRNCNCKQSA-N. The full InChI is InChI=1S/C19H28O4/c1-18-6-5-12-10(11(18)3-4-17(18)23)7-14(20)13-8-15(21)16(22)9-19(12,13)2/h8,10-12,14,16-17,20,22-23H,3-7,9H2,1-2H3/t10-,11-,12+,14?,16?,17?,18-,19+/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 320.43 g/mol, XLogP of 1.82, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 68918609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).