2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal

C22H28O2 — CID 154391446

IUPAC2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal
SMILESC=C(C=O)[C@H]1CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H28O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h7,12-13,17-18,20H,1,4-6,8-11H2,2-3H3/t17-,18+,20-,21-,22+/m0/s1
InChIKeyNDYBPTROQANRTI-XRYRHKQGSA-N
MW324.46 g/mol
LogP4.81
Rot. Bonds2

About 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal

2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal (PubChem CID 154391446) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal
PubChem CID154391446
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal
SMILESC=C(C=O)[C@H]1CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H28O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h7,12-13,17-18,20H,1,4-6,8-11H2,2-3H3/t17-,18+,20-,21-,22+/m0/s1
InChIKeyNDYBPTROQANRTI-XRYRHKQGSA-N
XLogP4.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal with MolForge

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Related Compounds

(8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 10758610
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7158310
(8S,9S,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 126756192
(8R,9S,10R,17S)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379805
(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 54418754
(8R,9S,10R)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379801
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
(17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166085
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal?
The IUPAC name of 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal (CID 154391446) is 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal.
What is the SMILES notation for 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal?
The canonical SMILES for 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal is C=C(C=O)[C@H]1CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal?
The InChIKey is NDYBPTROQANRTI-XRYRHKQGSA-N. The full InChI is InChI=1S/C22H28O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h7,12-13,17-18,20H,1,4-6,8-11H2,2-3H3/t17-,18+,20-,21-,22+/m0/s1.
What are the key properties of 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal?
2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal has a molecular weight of 324.46 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal is sourced from PubChem (CID 154391446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).