2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde

C20H26O2 — CID 175632081

IUPAC2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILESC[C@]12CCC3C4CCC(=O)C=C4C=CC3C1CC[C@@H]2CC=O
InChIInChI=1S/C20H26O2/c1-20-10-8-17-16-6-4-15(22)12-13(16)2-5-18(17)19(20)7-3-14(20)9-11-21/h2,5,11-12,14,16-19H,3-4,6-10H2,1H3/t14-,16?,17?,18?,19?,20-/m1/s1
InChIKeyIRBFXASHCAAPDO-JIYDGWKUSA-N
MW298.43 g/mol
LogP4.11
Rot. Bonds2

About 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde

2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde (PubChem CID 175632081) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
PubChem CID175632081
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILESC[C@]12CCC3C4CCC(=O)C=C4C=CC3C1CC[C@@H]2CC=O
InChIInChI=1S/C20H26O2/c1-20-10-8-17-16-6-4-15(22)12-13(16)2-5-18(17)19(20)7-3-14(20)9-11-21/h2,5,11-12,14,16-19H,3-4,6-10H2,1H3/t14-,16?,17?,18?,19?,20-/m1/s1
InChIKeyIRBFXASHCAAPDO-JIYDGWKUSA-N
XLogP4.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

17-ethyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 177036163
ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145161349
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
(8R,9R,13S,17S)-17-acetyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171812717
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one
CID 70915997
(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 54092351
(13S)-13-methylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-3,4-didehydro-2H-furan]-3-one
CID 143827627
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22798397
(8R,9S,10R,13R,14S,17R)-17-(2-fluoroethyl)-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 22795546
(13S)-13-ethylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 143827580

Frequently Asked Questions

What is the IUPAC name of 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde?
The IUPAC name of 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde (CID 175632081) is 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde.
What is the SMILES notation for 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde?
The canonical SMILES for 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde is C[C@]12CCC3C4CCC(=O)C=C4C=CC3C1CC[C@@H]2CC=O.
What is the InChIKey of 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde?
The InChIKey is IRBFXASHCAAPDO-JIYDGWKUSA-N. The full InChI is InChI=1S/C20H26O2/c1-20-10-8-17-16-6-4-15(22)12-13(16)2-5-18(17)19(20)7-3-14(20)9-11-21/h2,5,11-12,14,16-19H,3-4,6-10H2,1H3/t14-,16?,17?,18?,19?,20-/m1/s1.
What are the key properties of 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde?
2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde has a molecular weight of 298.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde is sourced from PubChem (CID 175632081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).