(10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione

C22H22O2 — CID 10267914

IUPAC(10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CC[C@]12C=CC(=O)C=C1C(C)=CC1C2=CCC2(C)C(=O)CCC12
InChIInChI=1S/C22H22O2/c1-4-9-22-11-7-15(23)13-19(22)14(2)12-16-17-5-6-20(24)21(17,3)10-8-18(16)22/h1,7-8,11-13,16-17H,5-6,9-10H2,2-3H3/t16?,17?,21?,22-/m1/s1
InChIKeyJRWMHUSDTOYDGY-TWQSIKMXSA-N
MW318.42 g/mol
LogP3.95
Rot. Bonds1

About (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione

(10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 10267914) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID10267914
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name(10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CC[C@]12C=CC(=O)C=C1C(C)=CC1C2=CCC2(C)C(=O)CCC12
InChIInChI=1S/C22H22O2/c1-4-9-22-11-7-15(23)13-19(22)14(2)12-16-17-5-6-20(24)21(17,3)10-8-18(16)22/h1,7-8,11-13,16-17H,5-6,9-10H2,2-3H3/t16?,17?,21?,22-/m1/s1
InChIKeyJRWMHUSDTOYDGY-TWQSIKMXSA-N
XLogP3.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 56610695
(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
(8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10757493
(8S,10S,13S,14S)-1,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 70494773
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10737120
(8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91065445
4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 23103006
(8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 140975485
(8R,10S,14R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 176519887
(10R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66613097
(6E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-propylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15859122

Frequently Asked Questions

What is the IUPAC name of (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione (CID 10267914) is (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione is C#CC[C@]12C=CC(=O)C=C1C(C)=CC1C2=CCC2(C)C(=O)CCC12.
What is the InChIKey of (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is JRWMHUSDTOYDGY-TWQSIKMXSA-N. The full InChI is InChI=1S/C22H22O2/c1-4-9-22-11-7-15(23)13-19(22)14(2)12-16-17-5-6-20(24)21(17,3)10-8-18(16)22/h1,7-8,11-13,16-17H,5-6,9-10H2,2-3H3/t16?,17?,21?,22-/m1/s1.
What are the key properties of (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
(10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 318.42 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 10267914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).