(10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione

C19H18O3 — CID 71765832

IUPAC(10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione
SMILESC[C@@]12CC(=O)C=C1C1=C(C(=O)C2)[C@@]2(C)CCC(=O)C=C2C=C1
InChIInChI=1S/C19H18O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h3-4,7-8H,5-6,9-10H2,1-2H3/t18-,19-/m0/s1
InChIKeyMUKXFKRGHLAIKM-OALUTQOASA-N
MW294.35 g/mol
LogP3.03
Rot. Bonds

About (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione

(10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione (PubChem CID 71765832) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione.

Molecular Properties

Compound Name(10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione
PubChem CID71765832
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione
SMILESC[C@@]12CC(=O)C=C1C1=C(C(=O)C2)[C@@]2(C)CCC(=O)C=C2C=C1
InChIInChI=1S/C19H18O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h3-4,7-8H,5-6,9-10H2,1-2H3/t18-,19-/m0/s1
InChIKeyMUKXFKRGHLAIKM-OALUTQOASA-N
XLogP3.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR)-4a-methyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 14143533
5a-methyl-5,6-dihydro-4H-cyclopenta[e][1]benzofuran-7-one
CID 86047582
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 101041466
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641
(2R,5R,6S,9S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),7,17,19-tetraen-16-one
CID 163040845
(10aS)-10a-methyl-1,2,9,10-tetrahydrophenanthren-3-one
CID 71388427
8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 577910
7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
CID 71414168
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 13297859
(10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163023067

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione?
The IUPAC name of (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione (CID 71765832) is (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione.
What is the SMILES notation for (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione?
The canonical SMILES for (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione is C[C@@]12CC(=O)C=C1C1=C(C(=O)C2)[C@@]2(C)CCC(=O)C=C2C=C1.
What is the InChIKey of (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione?
The InChIKey is MUKXFKRGHLAIKM-OALUTQOASA-N. The full InChI is InChI=1S/C19H18O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h3-4,7-8H,5-6,9-10H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione?
(10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione has a molecular weight of 294.35 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-10,13-dimethyl-1,2,12,17-tetrahydrocyclopenta[a]phenanthrene-3,11,16-trione is sourced from PubChem (CID 71765832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).