(5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione

C19H28O3 — CID 99573254

IUPAC(5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione
SMILESC[C@]12CC(=O)CC[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C19H28O3/c1-18-8-7-14-17(13(18)5-6-16(18)22)15(21)9-11-3-4-12(20)10-19(11,14)2/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13+,14+,16-,17+,18+,19+/m1/s1
InChIKeyPRCPAPQMRSUFRB-NMCJAVFESA-N
MW304.43 g/mol
LogP3.14
Rot. Bonds

About (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione

(5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione (PubChem CID 99573254) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione.

Molecular Properties

Compound Name(5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione
PubChem CID99573254
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione
SMILESC[C@]12CC(=O)CC[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C19H28O3/c1-18-8-7-14-17(13(18)5-6-16(18)22)15(21)9-11-3-4-12(20)10-19(11,14)2/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13+,14+,16-,17+,18+,19+/m1/s1
InChIKeyPRCPAPQMRSUFRB-NMCJAVFESA-N
XLogP3.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione with MolForge

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Related Compounds

(5R,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione
CID 125028212
(3S,5R,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124911176
(3S,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 99566330
(3S,5R,8S,9R,10S,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124767987
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
(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

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione?
The IUPAC name of (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione (CID 99573254) is (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione.
What is the SMILES notation for (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione?
The canonical SMILES for (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione is C[C@]12CC(=O)CC[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12.
What is the InChIKey of (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione?
The InChIKey is PRCPAPQMRSUFRB-NMCJAVFESA-N. The full InChI is InChI=1S/C19H28O3/c1-18-8-7-14-17(13(18)5-6-16(18)22)15(21)9-11-3-4-12(20)10-19(11,14)2/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13+,14+,16-,17+,18+,19+/m1/s1.
What are the key properties of (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione?
(5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione has a molecular weight of 304.43 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione is sourced from PubChem (CID 99573254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).