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

C21H25ClO2 — CID 54087334

IUPAC(8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CC#CCl)[C@@H]1CCC2=O
InChIInChI=1S/C21H25ClO2/c1-20-10-8-18-16(17(20)5-6-19(20)24)4-3-14-13-15(23)7-11-21(14,18)9-2-12-22/h13,16-18H,3-11H2,1H3/t16-,17-,18-,20-,21-/m0/s1
InChIKeyMRKBZZWBBSONEI-OEUJLIAZSA-N
MW344.88 g/mol
LogP4.66
Rot. Bonds1

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

(8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 54087334) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID54087334
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Name(8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CC#CCl)[C@@H]1CCC2=O
InChIInChI=1S/C21H25ClO2/c1-20-10-8-18-16(17(20)5-6-19(20)24)4-3-14-13-15(23)7-11-21(14,18)9-2-12-22/h13,16-18H,3-11H2,1H3/t16-,17-,18-,20-,21-/m0/s1
InChIKeyMRKBZZWBBSONEI-OEUJLIAZSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-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

(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8R,9S,10S,13S,14S)-13-methyl-10-[(methylideneamino)methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22844808
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57235062
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(8R,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498
(8R,9R,10S,13R,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 908526
(8R,9S,10S,13S,14S)-13-methyl-10-propan-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174602858
(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate
CID 2825502
1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174797703

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 54087334) is (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CC#CCl)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is MRKBZZWBBSONEI-OEUJLIAZSA-N. The full InChI is InChI=1S/C21H25ClO2/c1-20-10-8-18-16(17(20)5-6-19(20)24)4-3-14-13-15(23)7-11-21(14,18)9-2-12-22/h13,16-18H,3-11H2,1H3/t16-,17-,18-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 344.88 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 54087334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).