(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H30O3 — CID 22797451

IUPAC(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@H]1CC2=CC(=O)C[C@@H](C)[C@]2(CO)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H30O3/c1-12-8-14-10-15(23)9-13(2)21(14,11-22)17-6-7-20(3)16(19(12)17)4-5-18(20)24/h10,12-13,16-17,19,22H,4-9,11H2,1-3H3/t12-,13-,16+,17+,19+,20+,21+/m1/s1
InChIKeyDUPOPXVRWYYOLE-SMQCTMFLSA-N
MW330.47 g/mol
LogP3.55
Rot. Bonds1

About (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 22797451) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID22797451
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@H]1CC2=CC(=O)C[C@@H](C)[C@]2(CO)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H30O3/c1-12-8-14-10-15(23)9-13(2)21(14,11-22)17-6-7-20(3)16(19(12)17)4-5-18(20)24/h10,12-13,16-17,19,22H,4-9,11H2,1-3H3/t12-,13-,16+,17+,19+,20+,21+/m1/s1
InChIKeyDUPOPXVRWYYOLE-SMQCTMFLSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70629904
(1R,6S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797450
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
(1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22797448
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628871
(1R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70606520
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581
(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57002997
[(1R,8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70585072
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
(8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88813576

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 22797451) is (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@@H]1CC2=CC(=O)C[C@@H](C)[C@]2(CO)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is DUPOPXVRWYYOLE-SMQCTMFLSA-N. The full InChI is InChI=1S/C21H30O3/c1-12-8-14-10-15(23)9-13(2)21(14,11-22)17-6-7-20(3)16(19(12)17)4-5-18(20)24/h10,12-13,16-17,19,22H,4-9,11H2,1-3H3/t12-,13-,16+,17+,19+,20+,21+/m1/s1.
What are the key properties of (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 330.47 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 22797451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).